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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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/SIRT1_CASC15-9771717e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_CASC15-9771717e/inputs/seq.fa: 1 curr_seq: _UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGACUGCCAAGAGGAAUCCAGCAAAGCCAAAAAGCCCAAGCAUGUAGCCCUGCCCGAAGCACGCCACA 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -276.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502895 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 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: -393.810891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.810891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.810891 (E_RNA) where: Base-Base interactions energy: -175.644 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.028 local terms energy: -218.139191 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -47.512 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -365.591389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.591389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.591389 (E_RNA) where: Base-Base interactions energy: -155.699 where: short stacking energy: -149.434 Base-Backbone interact. energy: -0.212 local terms energy: -209.681269 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -353.035121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.035121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.035121 (E_RNA) where: Base-Base interactions energy: -166.393 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.798 local terms energy: -185.843568 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -319.562383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.562383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.562383 (E_RNA) where: Base-Base interactions energy: -141.016 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.186 local terms energy: -178.359653 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -293.009507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.009507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.009507 (E_RNA) where: Base-Base interactions energy: -126.994 where: short stacking energy: -95.167 Base-Backbone interact. energy: -1.002 local terms energy: -165.013335 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -275.874587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.874587 (E_RNA) where: Base-Base interactions energy: -3.757 where: short stacking energy: -3.757 Base-Backbone interact. energy: -0.000 local terms energy: -272.117663 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: -31.182 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -275.982160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.982160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.982160 (E_RNA) where: Base-Base interactions energy: -3.988 where: short stacking energy: -3.988 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: -276.019410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.019410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.019410 (E_RNA) where: Base-Base interactions energy: -3.988 where: short stacking energy: -3.988 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: -276.019416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.019416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.019416 (E_RNA) where: Base-Base interactions energy: -3.988 where: short stacking energy: -3.988 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: -276.019421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.019421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.019421 (E_RNA) where: Base-Base interactions energy: -3.988 where: short stacking energy: -3.988 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: -451.610766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.610766 (E_RNA) where: Base-Base interactions energy: -241.938 where: short stacking energy: -195.429 Base-Backbone interact. energy: -0.326 local terms energy: -209.346114 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -55.154 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -422.455584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.455584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.455584 (E_RNA) where: Base-Base interactions energy: -214.530 where: short stacking energy: -170.880 Base-Backbone interact. energy: 0.206 local terms energy: -208.131026 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -407.305588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.305588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.305588 (E_RNA) where: Base-Base interactions energy: -210.605 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.145 local terms energy: -196.555885 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -30.631 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -343.949143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.949143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.949143 (E_RNA) where: Base-Base interactions energy: -143.282 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.118 local terms energy: -200.549794 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -307.966512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.966512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.966512 (E_RNA) where: Base-Base interactions energy: -146.721 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.556 local terms energy: -160.689671 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -269.871105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.871105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.871105 (E_RNA) where: Base-Base interactions energy: -115.038 where: short stacking energy: -76.992 Base-Backbone interact. energy: 1.266 local terms energy: -156.098616 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -25.273 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -254.493934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.493934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.493934 (E_RNA) where: Base-Base interactions energy: -102.753 where: short stacking energy: -71.297 Base-Backbone interact. energy: -3.509 local terms energy: -148.232291 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -9.468 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -257.802053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.802053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.802053 (E_RNA) where: Base-Base interactions energy: -115.127 where: short stacking energy: -93.834 Base-Backbone interact. energy: -0.760 local terms energy: -141.915388 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -204.746768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.746768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.746768 (E_RNA) where: Base-Base interactions energy: -78.624 where: short stacking energy: -75.414 Base-Backbone interact. energy: 2.055 local terms energy: -128.177421 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -16.312 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -191.534220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.534220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.534220 (E_RNA) where: Base-Base interactions energy: -72.166 where: short stacking energy: -52.236 Base-Backbone interact. energy: 2.131 local terms energy: -121.498660 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: 8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -518.966162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.966162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.966162 (E_RNA) where: Base-Base interactions energy: -286.969 where: short stacking energy: -202.917 Base-Backbone interact. energy: 2.249 local terms energy: -234.245729 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -462.245969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.245969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.245969 (E_RNA) where: Base-Base interactions energy: -263.560 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.247 local terms energy: -198.438169 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -424.982539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.982539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.982539 (E_RNA) where: Base-Base interactions energy: -225.775 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.189 local terms energy: -199.018635 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -395.560498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.560498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.560498 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -150.402 Base-Backbone interact. energy: 3.301 local terms energy: -190.401778 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -413.205145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.205145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.205145 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.148 local terms energy: -173.465680 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -289.705150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.705150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.705150 (E_RNA) where: Base-Base interactions energy: -129.952 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.314 local terms energy: -159.439020 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -24.256 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -267.419792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.419792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.419792 (E_RNA) where: Base-Base interactions energy: -96.782 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.650 local terms energy: -169.987449 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -259.068247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.068247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.068247 (E_RNA) where: Base-Base interactions energy: -107.567 where: short stacking energy: -98.431 Base-Backbone interact. energy: -0.076 local terms energy: -151.425262 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -19.814 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -276.166913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.166913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.166913 (E_RNA) where: Base-Base interactions energy: -139.214 where: short stacking energy: -79.484 Base-Backbone interact. energy: 0.022 local terms energy: -136.974895 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -205.840148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.840148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.840148 (E_RNA) where: Base-Base interactions energy: -67.746 where: short stacking energy: -64.702 Base-Backbone interact. energy: 1.060 local terms energy: -139.154174 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -509.564813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.564813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.564813 (E_RNA) where: Base-Base interactions energy: -285.718 where: short stacking energy: -208.711 Base-Backbone interact. energy: -1.329 local terms energy: -222.517666 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -465.399298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.399298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.399298 (E_RNA) where: Base-Base interactions energy: -277.736 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.275 local terms energy: -187.388921 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -30.132 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -461.038032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.038032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.038032 (E_RNA) where: Base-Base interactions energy: -257.106 where: short stacking energy: -169.666 Base-Backbone interact. energy: 0.524 local terms energy: -204.456300 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -46.410 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -547.758271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.758271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.758271 (E_RNA) where: Base-Base interactions energy: -338.971 where: short stacking energy: -182.463 Base-Backbone interact. energy: -0.017 local terms energy: -208.770371 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -393.132833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.132833 (E_RNA) where: Base-Base interactions energy: -213.290 where: short stacking energy: -133.670 Base-Backbone interact. energy: 2.975 local terms energy: -182.818029 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -289.200590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.200590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.200590 (E_RNA) where: Base-Base interactions energy: -131.076 where: short stacking energy: -77.841 Base-Backbone interact. energy: -0.392 local terms energy: -157.732648 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -254.771111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.771111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.771111 (E_RNA) where: Base-Base interactions energy: -97.000 where: short stacking energy: -88.124 Base-Backbone interact. energy: 0.304 local terms energy: -158.075284 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -300.458040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.458040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.458040 (E_RNA) where: Base-Base interactions energy: -158.476 where: short stacking energy: -82.178 Base-Backbone interact. energy: -0.771 local terms energy: -141.210333 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -2.952 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -232.993456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.993456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.993456 (E_RNA) where: Base-Base interactions energy: -107.821 where: short stacking energy: -69.220 Base-Backbone interact. energy: -0.410 local terms energy: -124.762739 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: 3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -208.139383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.139383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.139383 (E_RNA) where: Base-Base interactions energy: -65.755 where: short stacking energy: -62.379 Base-Backbone interact. energy: -0.591 local terms energy: -141.792837 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -481.415686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.415686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.415686 (E_RNA) where: Base-Base interactions energy: -291.143 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.992 local terms energy: -189.280711 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -480.328944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.328944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.328944 (E_RNA) where: Base-Base interactions energy: -275.682 where: short stacking energy: -185.057 Base-Backbone interact. energy: 0.812 local terms energy: -205.459088 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -557.854526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.854526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.854526 (E_RNA) where: Base-Base interactions energy: -340.394 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.288 local terms energy: -217.172334 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -420.424513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.424513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.424513 (E_RNA) where: Base-Base interactions energy: -242.531 where: short stacking energy: -142.291 Base-Backbone interact. energy: 0.437 local terms energy: -178.330353 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -415.097657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.097657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.097657 (E_RNA) where: Base-Base interactions energy: -236.890 where: short stacking energy: -96.625 Base-Backbone interact. energy: -1.588 local terms energy: -176.620174 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -279.856736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.856736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.856736 (E_RNA) where: Base-Base interactions energy: -135.077 where: short stacking energy: -92.938 Base-Backbone interact. energy: -1.303 local terms energy: -143.476390 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -272.860743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.860743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.860743 (E_RNA) where: Base-Base interactions energy: -146.343 where: short stacking energy: -86.955 Base-Backbone interact. energy: -0.669 local terms energy: -125.848929 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -290.891916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.891916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.891916 (E_RNA) where: Base-Base interactions energy: -151.594 where: short stacking energy: -81.267 Base-Backbone interact. energy: -1.131 local terms energy: -138.167153 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -257.225202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.225202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.225202 (E_RNA) where: Base-Base interactions energy: -121.055 where: short stacking energy: -76.686 Base-Backbone interact. energy: 0.979 local terms energy: -137.149305 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.820 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -216.214960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.214960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.214960 (E_RNA) where: Base-Base interactions energy: -87.256 where: short stacking energy: -78.643 Base-Backbone interact. energy: -0.473 local terms energy: -128.485607 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -4.714 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -533.060365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.060365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.060365 (E_RNA) where: Base-Base interactions energy: -301.782 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.259 local terms energy: -231.018980 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -580.720216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.720216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720216 (E_RNA) where: Base-Base interactions energy: -368.415 where: short stacking energy: -176.490 Base-Backbone interact. energy: -1.036 local terms energy: -211.269216 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -39.130 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -434.380427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.380427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.380427 (E_RNA) where: Base-Base interactions energy: -239.434 where: short stacking energy: -136.007 Base-Backbone interact. energy: -1.323 local terms energy: -193.623466 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -445.334584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.334584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.334584 (E_RNA) where: Base-Base interactions energy: -268.177 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.726 local terms energy: -176.432174 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.126933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.126933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.126933 (E_RNA) where: Base-Base interactions energy: -215.865 where: short stacking energy: -141.529 Base-Backbone interact. energy: -1.087 local terms energy: -196.174508 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -333.949188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.949188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.949188 (E_RNA) where: Base-Base interactions energy: -165.371 where: short stacking energy: -124.957 Base-Backbone interact. energy: -1.444 local terms energy: -167.134749 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -263.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.989788 (E_RNA) where: Base-Base interactions energy: -102.875 where: short stacking energy: -99.041 Base-Backbone interact. energy: -0.922 local terms energy: -160.192601 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -26.041 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: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -276.832997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.832997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.832997 (E_RNA) where: Base-Base interactions energy: -140.107 where: short stacking energy: -66.434 Base-Backbone interact. energy: -0.866 local terms energy: -135.859993 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -14.517 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -272.127376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.127376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.127376 (E_RNA) where: Base-Base interactions energy: -119.561 where: short stacking energy: -75.453 Base-Backbone interact. energy: -0.374 local terms energy: -152.192791 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -194.112561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.112561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.112561 (E_RNA) where: Base-Base interactions energy: -76.876 where: short stacking energy: -76.168 Base-Backbone interact. energy: -0.494 local terms energy: -116.742229 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -621.697079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.697079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.697079 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -207.411 Base-Backbone interact. energy: -0.624 local terms energy: -227.428778 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -551.838532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.838532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.838532 (E_RNA) where: Base-Base interactions energy: -344.022 where: short stacking energy: -162.810 Base-Backbone interact. energy: -1.098 local terms energy: -206.718496 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -448.583296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.583296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.583296 (E_RNA) where: Base-Base interactions energy: -250.773 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.164 local terms energy: -197.646455 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -36.277 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -442.867247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.867247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.867247 (E_RNA) where: Base-Base interactions energy: -269.768 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.400 local terms energy: -172.699448 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -428.673413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.673413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.673413 (E_RNA) where: Base-Base interactions energy: -240.055 where: short stacking energy: -137.756 Base-Backbone interact. energy: 0.680 local terms energy: -189.298081 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -316.140126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.140126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.140126 (E_RNA) where: Base-Base interactions energy: -160.235 where: short stacking energy: -116.582 Base-Backbone interact. energy: -1.265 local terms energy: -154.639977 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -298.142538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.142538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.142538 (E_RNA) where: Base-Base interactions energy: -144.089 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.591 local terms energy: -153.462737 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -3.194 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -264.562348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.562348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.562348 (E_RNA) where: Base-Base interactions energy: -106.707 where: short stacking energy: -83.268 Base-Backbone interact. energy: -1.568 local terms energy: -156.287404 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -267.580214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.580214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.580214 (E_RNA) where: Base-Base interactions energy: -128.197 where: short stacking energy: -78.509 Base-Backbone interact. energy: 0.494 local terms energy: -139.877483 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -213.202485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.202485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.202485 (E_RNA) where: Base-Base interactions energy: -73.989 where: short stacking energy: -64.846 Base-Backbone interact. energy: -2.498 local terms energy: -136.715673 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -22.460 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -612.436156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.436156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436156 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -205.891 Base-Backbone interact. energy: 0.382 local terms energy: -230.371230 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -50.682 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -553.786076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786076 (E_RNA) where: Base-Base interactions energy: -340.448 where: short stacking energy: -165.308 Base-Backbone interact. energy: -1.132 local terms energy: -212.206115 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -460.130407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.130407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.130407 (E_RNA) where: Base-Base interactions energy: -256.394 where: short stacking energy: -162.373 Base-Backbone interact. energy: -2.088 local terms energy: -201.648364 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -44.802 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -461.825691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.825691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.825691 (E_RNA) where: Base-Base interactions energy: -276.028 where: short stacking energy: -138.780 Base-Backbone interact. energy: -2.527 local terms energy: -183.270900 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -410.777009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.777009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.777009 (E_RNA) where: Base-Base interactions energy: -214.835 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.183 local terms energy: -195.758560 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -36.918 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: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -343.913676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.913676 (E_RNA) where: Base-Base interactions energy: -177.813 where: short stacking energy: -123.543 Base-Backbone interact. energy: -2.287 local terms energy: -163.814607 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -308.394243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.394243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.394243 (E_RNA) where: Base-Base interactions energy: -153.209 where: short stacking energy: -93.409 Base-Backbone interact. energy: -0.832 local terms energy: -154.353172 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -252.543548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.543548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.543548 (E_RNA) where: Base-Base interactions energy: -106.011 where: short stacking energy: -70.068 Base-Backbone interact. energy: 0.184 local terms energy: -146.716148 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -8.714 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -263.040143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.040143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.040143 (E_RNA) where: Base-Base interactions energy: -113.211 where: short stacking energy: -73.355 Base-Backbone interact. energy: 0.013 local terms energy: -149.841991 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -209.187330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.187330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.187330 (E_RNA) where: Base-Base interactions energy: -72.785 where: short stacking energy: -52.574 Base-Backbone interact. energy: -0.418 local terms energy: -135.984232 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -22.355 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -622.777224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.777224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.777224 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -202.618 Base-Backbone interact. energy: 0.413 local terms energy: -244.696686 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -58.678 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -580.599982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.599982 (E_RNA) where: Base-Base interactions energy: -372.645 where: short stacking energy: -167.188 Base-Backbone interact. energy: -1.984 local terms energy: -205.971643 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -447.924653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.924653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.924653 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -147.702 Base-Backbone interact. energy: -1.000 local terms energy: -197.147374 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -29.421 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -475.108695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.108695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.108695 (E_RNA) where: Base-Base interactions energy: -285.545 where: short stacking energy: -148.502 Base-Backbone interact. energy: 0.421 local terms energy: -189.983977 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -445.347543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.347543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.347543 (E_RNA) where: Base-Base interactions energy: -251.907 where: short stacking energy: -167.568 Base-Backbone interact. energy: 0.901 local terms energy: -194.342215 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -39.111 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: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -375.065533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.065533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.065533 (E_RNA) where: Base-Base interactions energy: -220.939 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.175 local terms energy: -153.951753 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -337.443698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.443698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.443698 (E_RNA) where: Base-Base interactions energy: -160.589 where: short stacking energy: -103.788 Base-Backbone interact. energy: 0.203 local terms energy: -177.057117 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -278.731713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.731713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.731713 (E_RNA) where: Base-Base interactions energy: -135.389 where: short stacking energy: -82.478 Base-Backbone interact. energy: -1.027 local terms energy: -142.315892 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -215.644696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.644696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.644696 (E_RNA) where: Base-Base interactions energy: -77.841 where: short stacking energy: -72.852 Base-Backbone interact. energy: 2.751 local terms energy: -140.555458 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -30.862 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: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -217.696235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.696235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.696235 (E_RNA) where: Base-Base interactions energy: -105.890 where: short stacking energy: -78.863 Base-Backbone interact. energy: 3.325 local terms energy: -115.131476 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: 0.180 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: 11 Temperature: 0.900000 Total energy: -649.376820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.376820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.376820 (E_RNA) where: Base-Base interactions energy: -395.637 where: short stacking energy: -223.610 Base-Backbone interact. energy: -2.279 local terms energy: -251.461036 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -610.571776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.571776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.571776 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -179.090 Base-Backbone interact. energy: -0.164 local terms energy: -207.678695 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -41.999 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -467.769342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.769342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.769342 (E_RNA) where: Base-Base interactions energy: -276.808 where: short stacking energy: -161.387 Base-Backbone interact. energy: -1.743 local terms energy: -189.218018 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -441.706848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.706848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.706848 (E_RNA) where: Base-Base interactions energy: -239.906 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.849 local terms energy: -200.952039 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -445.148199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.148199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.148199 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -145.291 Base-Backbone interact. energy: -1.315 local terms energy: -179.738167 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -397.548089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.548089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.548089 (E_RNA) where: Base-Base interactions energy: -229.979 where: short stacking energy: -133.102 Base-Backbone interact. energy: -1.203 local terms energy: -166.365874 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -336.487080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.487080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.487080 (E_RNA) where: Base-Base interactions energy: -174.650 where: short stacking energy: -108.359 Base-Backbone interact. energy: -0.741 local terms energy: -161.095573 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -250.162767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.162767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.162767 (E_RNA) where: Base-Base interactions energy: -94.746 where: short stacking energy: -78.241 Base-Backbone interact. energy: 0.236 local terms energy: -155.653019 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -266.435308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.435308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.435308 (E_RNA) where: Base-Base interactions energy: -108.058 where: short stacking energy: -75.091 Base-Backbone interact. energy: 0.161 local terms energy: -158.537876 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -11.935 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: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -216.908976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.908976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.908976 (E_RNA) where: Base-Base interactions energy: -71.600 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.532 local terms energy: -144.777050 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -628.513994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.513994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.513994 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -214.415 Base-Backbone interact. energy: -0.753 local terms energy: -226.135828 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -623.470935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.470935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.470935 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -179.533 Base-Backbone interact. energy: 0.571 local terms energy: -205.093295 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -460.674776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.674776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.674776 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -152.805 Base-Backbone interact. energy: -1.314 local terms energy: -198.290063 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -410.297368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.297368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.297368 (E_RNA) where: Base-Base interactions energy: -236.554 where: short stacking energy: -144.140 Base-Backbone interact. energy: -1.552 local terms energy: -172.191728 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -464.579446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.579446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.579446 (E_RNA) where: Base-Base interactions energy: -280.028 where: short stacking energy: -135.964 Base-Backbone interact. energy: -3.173 local terms energy: -181.378828 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -31.123 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: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -393.604149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.604149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.604149 (E_RNA) where: Base-Base interactions energy: -229.978 where: short stacking energy: -127.954 Base-Backbone interact. energy: 2.142 local terms energy: -165.767665 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -21.658 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -253.668103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.668103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.668103 (E_RNA) where: Base-Base interactions energy: -98.896 where: short stacking energy: -97.767 Base-Backbone interact. energy: 0.910 local terms energy: -155.682141 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -21.825 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: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -305.951815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.951815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.951815 (E_RNA) where: Base-Base interactions energy: -148.594 where: short stacking energy: -94.671 Base-Backbone interact. energy: -2.263 local terms energy: -155.094770 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -223.146731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.146731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.146731 (E_RNA) where: Base-Base interactions energy: -82.367 where: short stacking energy: -60.735 Base-Backbone interact. energy: 1.788 local terms energy: -142.567950 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -3.979 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: 12 Temperature: 1.350000 Total energy: -190.257699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.257699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.257699 (E_RNA) where: Base-Base interactions energy: -68.165 where: short stacking energy: -53.343 Base-Backbone interact. energy: 0.314 local terms energy: -122.406840 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: 4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -612.406310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.406310 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -208.656 Base-Backbone interact. energy: -1.034 local terms energy: -218.818260 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -633.643052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.643052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.643052 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -189.566 Base-Backbone interact. energy: -0.950 local terms energy: -214.659901 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -44.227 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -505.012195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.012195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.012195 (E_RNA) where: Base-Base interactions energy: -298.856 where: short stacking energy: -181.075 Base-Backbone interact. energy: 1.353 local terms energy: -207.509400 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -472.808401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.808401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.808401 (E_RNA) where: Base-Base interactions energy: -288.469 where: short stacking energy: -158.829 Base-Backbone interact. energy: -3.287 local terms energy: -181.052758 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -416.582744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.582744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.582744 (E_RNA) where: Base-Base interactions energy: -241.410 where: short stacking energy: -116.537 Base-Backbone interact. energy: -0.124 local terms energy: -175.049241 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -25.731 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: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -415.623162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.623162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.623162 (E_RNA) where: Base-Base interactions energy: -237.097 where: short stacking energy: -141.038 Base-Backbone interact. energy: -2.110 local terms energy: -176.416093 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -23.342 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -252.396665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.396665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.396665 (E_RNA) where: Base-Base interactions energy: -109.199 where: short stacking energy: -97.380 Base-Backbone interact. energy: -1.905 local terms energy: -141.292643 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -237.696329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.696329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.696329 (E_RNA) where: Base-Base interactions energy: -91.246 where: short stacking energy: -78.691 Base-Backbone interact. energy: -0.658 local terms energy: -145.792651 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -241.172393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.172393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.172393 (E_RNA) where: Base-Base interactions energy: -104.326 where: short stacking energy: -70.560 Base-Backbone interact. energy: -0.570 local terms energy: -136.277012 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -217.537771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.537771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.537771 (E_RNA) where: Base-Base interactions energy: -92.498 where: short stacking energy: -77.006 Base-Backbone interact. energy: -0.627 local terms energy: -124.413076 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -6.465 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: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -671.932707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.932707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.932707 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -191.778 Base-Backbone interact. energy: -1.030 local terms energy: -228.047782 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -45.643 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -619.711697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.711697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.711697 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -210.346 Base-Backbone interact. energy: 0.050 local terms energy: -226.737114 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -542.827929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.827929 (E_RNA) where: Base-Base interactions energy: -339.666 where: short stacking energy: -184.514 Base-Backbone interact. energy: -1.411 local terms energy: -201.751370 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -491.492493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.492493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.492493 (E_RNA) where: Base-Base interactions energy: -292.388 where: short stacking energy: -128.912 Base-Backbone interact. energy: -2.172 local terms energy: -196.932694 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -366.268633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.268633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.268633 (E_RNA) where: Base-Base interactions energy: -203.547 where: short stacking energy: -104.987 Base-Backbone interact. energy: 1.784 local terms energy: -164.505328 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -403.163957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.163957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.163957 (E_RNA) where: Base-Base interactions energy: -235.497 where: short stacking energy: -134.048 Base-Backbone interact. energy: -1.387 local terms energy: -166.280161 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -19.011 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -284.529425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.529425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.529425 (E_RNA) where: Base-Base interactions energy: -144.143 where: short stacking energy: -73.161 Base-Backbone interact. energy: -2.710 local terms energy: -137.676163 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -244.550990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.550990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.550990 (E_RNA) where: Base-Base interactions energy: -94.372 where: short stacking energy: -82.712 Base-Backbone interact. energy: -0.706 local terms energy: -149.472552 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.839 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -215.990157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.990157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.990157 (E_RNA) where: Base-Base interactions energy: -79.628 where: short stacking energy: -71.793 Base-Backbone interact. energy: -0.003 local terms energy: -136.358594 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: 4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -195.420588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.420588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.420588 (E_RNA) where: Base-Base interactions energy: -86.210 where: short stacking energy: -60.322 Base-Backbone interact. energy: 1.160 local terms energy: -110.370655 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: 7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -675.559699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.559699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.559699 (E_RNA) where: Base-Base interactions energy: -474.387 where: short stacking energy: -201.704 Base-Backbone interact. energy: -1.517 local terms energy: -199.656133 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -39.062 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -608.720010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.720010 (E_RNA) where: Base-Base interactions energy: -389.427 where: short stacking energy: -207.313 Base-Backbone interact. energy: -0.199 local terms energy: -219.094678 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -568.234793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.234793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.234793 (E_RNA) where: Base-Base interactions energy: -351.794 where: short stacking energy: -169.444 Base-Backbone interact. energy: -1.600 local terms energy: -214.840649 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -32.676 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: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -471.832749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.832749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.832749 (E_RNA) where: Base-Base interactions energy: -287.465 where: short stacking energy: -133.074 Base-Backbone interact. energy: -1.454 local terms energy: -182.914414 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -332.921581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.921581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.921581 (E_RNA) where: Base-Base interactions energy: -187.328 where: short stacking energy: -108.171 Base-Backbone interact. energy: -1.200 local terms energy: -144.393958 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -414.136931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.136931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.136931 (E_RNA) where: Base-Base interactions energy: -256.951 where: short stacking energy: -111.418 Base-Backbone interact. energy: -0.062 local terms energy: -157.123824 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -20.807 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -299.539539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.539539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.539539 (E_RNA) where: Base-Base interactions energy: -149.094 where: short stacking energy: -97.491 Base-Backbone interact. energy: 0.626 local terms energy: -151.071672 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -28.530 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -238.191227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.191227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.191227 (E_RNA) where: Base-Base interactions energy: -101.760 where: short stacking energy: -74.178 Base-Backbone interact. energy: -0.843 local terms energy: -135.588107 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: 1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -209.713398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.713398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.713398 (E_RNA) where: Base-Base interactions energy: -70.636 where: short stacking energy: -65.674 Base-Backbone interact. energy: 0.674 local terms energy: -139.750972 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -26.220 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -203.604837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.604837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.604837 (E_RNA) where: Base-Base interactions energy: -68.897 where: short stacking energy: -55.447 Base-Backbone interact. energy: 0.394 local terms energy: -135.101110 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -671.636051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.636051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.636051 (E_RNA) where: Base-Base interactions energy: -457.141 where: short stacking energy: -184.003 Base-Backbone interact. energy: -1.223 local terms energy: -213.271583 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -43.782 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -601.934869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.934869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934869 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -196.543 Base-Backbone interact. energy: -0.889 local terms energy: -224.888481 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -57.193 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -587.722292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722292 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -177.525 Base-Backbone interact. energy: -1.116 local terms energy: -214.624167 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -490.836065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.836065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836065 (E_RNA) where: Base-Base interactions energy: -304.061 where: short stacking energy: -153.621 Base-Backbone interact. energy: -1.775 local terms energy: -185.000296 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -457.014117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.014117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.014117 (E_RNA) where: Base-Base interactions energy: -296.510 where: short stacking energy: -142.856 Base-Backbone interact. energy: 3.029 local terms energy: -163.533002 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -26.266 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -355.699372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.699372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.699372 (E_RNA) where: Base-Base interactions energy: -200.461 where: short stacking energy: -101.706 Base-Backbone interact. energy: -1.020 local terms energy: -154.217944 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -233.016890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.016890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.016890 (E_RNA) where: Base-Base interactions energy: -82.532 where: short stacking energy: -84.032 Base-Backbone interact. energy: -1.459 local terms energy: -149.025046 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -280.017591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.017591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.017591 (E_RNA) where: Base-Base interactions energy: -114.235 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.194 local terms energy: -165.588703 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -222.682157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.682157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.682157 (E_RNA) where: Base-Base interactions energy: -79.312 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.792 local terms energy: -142.577976 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -225.680673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.680673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.680673 (E_RNA) where: Base-Base interactions energy: -87.403 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.717 local terms energy: -137.561096 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: 6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -682.199364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.199364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.199364 (E_RNA) where: Base-Base interactions energy: -460.216 where: short stacking energy: -206.123 Base-Backbone interact. energy: -1.734 local terms energy: -220.249021 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -608.579366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.579366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.579366 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -203.841 Base-Backbone interact. energy: -0.480 local terms energy: -233.595820 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -59.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -580.448337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448337 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -181.601 Base-Backbone interact. energy: -1.059 local terms energy: -192.497659 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -492.329697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.329697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.329697 (E_RNA) where: Base-Base interactions energy: -299.289 where: short stacking energy: -150.901 Base-Backbone interact. energy: 1.331 local terms energy: -194.370928 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -448.571570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.571570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.571570 (E_RNA) where: Base-Base interactions energy: -261.697 where: short stacking energy: -137.842 Base-Backbone interact. energy: -0.603 local terms energy: -186.271762 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -399.935647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.935647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.935647 (E_RNA) where: Base-Base interactions energy: -230.125 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.863 local terms energy: -168.946937 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -256.933609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.933609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.933609 (E_RNA) where: Base-Base interactions energy: -107.740 where: short stacking energy: -100.947 Base-Backbone interact. energy: -1.091 local terms energy: -148.102543 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -2.124 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -246.159721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.159721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.159721 (E_RNA) where: Base-Base interactions energy: -99.659 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.836 local terms energy: -145.664070 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -3.746 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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -249.811696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.811696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.811696 (E_RNA) where: Base-Base interactions energy: -105.236 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.202 local terms energy: -144.373997 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -190.071946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.071946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.071946 (E_RNA) where: Base-Base interactions energy: -65.783 where: short stacking energy: -52.236 Base-Backbone interact. energy: 1.483 local terms energy: -125.771895 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: 6.840 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: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -661.425701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.425701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.425701 (E_RNA) where: Base-Base interactions energy: -458.216 where: short stacking energy: -192.730 Base-Backbone interact. energy: -0.216 local terms energy: -202.993162 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -611.111220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.111220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111220 (E_RNA) where: Base-Base interactions energy: -373.445 where: short stacking energy: -210.031 Base-Backbone interact. energy: -0.743 local terms energy: -236.923468 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -569.847219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.847219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847219 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.354 local terms energy: -199.981153 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -37.055 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: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -539.974091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.974091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974091 (E_RNA) where: Base-Base interactions energy: -354.616 where: short stacking energy: -157.399 Base-Backbone interact. energy: -2.242 local terms energy: -183.115547 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -412.930968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.930968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.930968 (E_RNA) where: Base-Base interactions energy: -250.782 where: short stacking energy: -132.378 Base-Backbone interact. energy: 2.124 local terms energy: -164.273201 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -374.214982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.214982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214982 (E_RNA) where: Base-Base interactions energy: -217.672 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.010 local terms energy: -156.532710 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -250.544647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.544647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.544647 (E_RNA) where: Base-Base interactions energy: -102.620 where: short stacking energy: -103.020 Base-Backbone interact. energy: 1.237 local terms energy: -149.161644 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -14.930 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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -219.451559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.451559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.451559 (E_RNA) where: Base-Base interactions energy: -82.367 where: short stacking energy: -70.202 Base-Backbone interact. energy: -0.963 local terms energy: -136.122043 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: 8.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -223.716746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.716746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.716746 (E_RNA) where: Base-Base interactions energy: -83.954 where: short stacking energy: -70.534 Base-Backbone interact. energy: -0.757 local terms energy: -139.006130 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: 10.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -199.746497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.746497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.746497 (E_RNA) where: Base-Base interactions energy: -61.977 where: short stacking energy: -52.275 Base-Backbone interact. energy: 2.329 local terms energy: -140.098700 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: 1.874 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -660.210496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.210496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.210496 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -187.247 Base-Backbone interact. energy: -0.940 local terms energy: -218.102142 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -38.614 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: 19 Temperature: 0.950000 Total energy: -614.952866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.952866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.952866 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -219.250 Base-Backbone interact. energy: -0.693 local terms energy: -228.851968 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -588.535634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.535634 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.175 local terms energy: -195.817181 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -39.155 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: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -599.711202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711202 (E_RNA) where: Base-Base interactions energy: -390.902 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.320 local terms energy: -208.489419 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -419.358665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.358665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.358665 (E_RNA) where: Base-Base interactions energy: -239.033 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.364 local terms energy: -179.961091 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -34.379 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -370.448701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.448701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.448701 (E_RNA) where: Base-Base interactions energy: -200.046 where: short stacking energy: -124.521 Base-Backbone interact. energy: -1.164 local terms energy: -169.238430 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -320.985469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.985469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.985469 (E_RNA) where: Base-Base interactions energy: -165.546 where: short stacking energy: -88.048 Base-Backbone interact. energy: -0.608 local terms energy: -154.831753 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -250.471719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.471719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.471719 (E_RNA) where: Base-Base interactions energy: -107.181 where: short stacking energy: -89.911 Base-Backbone interact. energy: 0.352 local terms energy: -143.642890 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -12.403 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -216.728213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.728213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.728213 (E_RNA) where: Base-Base interactions energy: -78.188 where: short stacking energy: -64.145 Base-Backbone interact. energy: -1.266 local terms energy: -137.274263 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: 5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -198.537103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.537103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.537103 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -43.802 Base-Backbone interact. energy: -0.523 local terms energy: -127.797051 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: 6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -655.622828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.622828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.622828 (E_RNA) where: Base-Base interactions energy: -450.718 where: short stacking energy: -197.125 Base-Backbone interact. energy: -0.839 local terms energy: -204.066449 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -622.441303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.441303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.441303 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -206.830 Base-Backbone interact. energy: -1.426 local terms energy: -224.033427 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -657.041623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.041623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.041623 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -210.474 Base-Backbone interact. energy: -0.623 local terms energy: -217.512226 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -33.150 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -534.997643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.997643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997643 (E_RNA) where: Base-Base interactions energy: -343.196 where: short stacking energy: -161.109 Base-Backbone interact. energy: -2.019 local terms energy: -189.782544 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -36.147 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -454.422445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.422445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.422445 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.196 local terms energy: -192.749926 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -355.758901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.758901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.758901 (E_RNA) where: Base-Base interactions energy: -183.543 where: short stacking energy: -117.493 Base-Backbone interact. energy: 0.730 local terms energy: -172.945444 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -370.208926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.208926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.208926 (E_RNA) where: Base-Base interactions energy: -215.584 where: short stacking energy: -105.392 Base-Backbone interact. energy: 0.784 local terms energy: -155.408775 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -24.612 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: 20 Temperature: 1.250000 Total energy: -238.614123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.614123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.614123 (E_RNA) where: Base-Base interactions energy: -100.337 where: short stacking energy: -89.436 Base-Backbone interact. energy: 0.046 local terms energy: -138.323096 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -5.010 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: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -208.991294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.991294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.991294 (E_RNA) where: Base-Base interactions energy: -67.781 where: short stacking energy: -63.611 Base-Backbone interact. energy: -0.723 local terms energy: -140.487139 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -13.049 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -244.756853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.756853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.756853 (E_RNA) where: Base-Base interactions energy: -107.491 where: short stacking energy: -83.937 Base-Backbone interact. energy: -0.487 local terms energy: -136.778447 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -652.574935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.574935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.574935 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -186.468 Base-Backbone interact. energy: -1.316 local terms energy: -213.572121 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -631.056279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.056279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.056279 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -206.901 Base-Backbone interact. energy: -0.215 local terms energy: -237.055345 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -655.471590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.471590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.471590 (E_RNA) where: Base-Base interactions energy: -441.682 where: short stacking energy: -213.090 Base-Backbone interact. energy: -0.994 local terms energy: -212.795080 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -539.115314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115314 (E_RNA) where: Base-Base interactions energy: -343.133 where: short stacking energy: -159.883 Base-Backbone interact. energy: -1.225 local terms energy: -194.757786 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -450.297673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.297673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.297673 (E_RNA) where: Base-Base interactions energy: -276.726 where: short stacking energy: -135.158 Base-Backbone interact. energy: -1.096 local terms energy: -172.475483 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -371.187180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.187180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.187180 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -95.510 Base-Backbone interact. energy: -1.186 local terms energy: -160.773270 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -336.651413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.651413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.651413 (E_RNA) where: Base-Base interactions energy: -171.303 where: short stacking energy: -109.046 Base-Backbone interact. energy: -1.116 local terms energy: -164.232365 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -232.838831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.838831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.838831 (E_RNA) where: Base-Base interactions energy: -95.530 where: short stacking energy: -72.897 Base-Backbone interact. energy: 1.559 local terms energy: -138.868475 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: 2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -279.833248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.833248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.833248 (E_RNA) where: Base-Base interactions energy: -142.694 where: short stacking energy: -74.929 Base-Backbone interact. energy: -0.377 local terms energy: -136.763035 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: 5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -212.828995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.828995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.828995 (E_RNA) where: Base-Base interactions energy: -72.355 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.481 local terms energy: -139.992996 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -5.418 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: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -661.224661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.224661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.224661 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -192.211 Base-Backbone interact. energy: -1.741 local terms energy: -221.215056 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -49.277 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -613.517744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.517744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.517744 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -206.478 Base-Backbone interact. energy: -0.626 local terms energy: -231.640681 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -641.240456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.240456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.240456 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -204.073 Base-Backbone interact. energy: -0.542 local terms energy: -231.414122 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -29.653 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: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -523.445427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.445427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.445427 (E_RNA) where: Base-Base interactions energy: -330.055 where: short stacking energy: -148.990 Base-Backbone interact. energy: -1.926 local terms energy: -191.464512 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -32.947 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -496.031635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.031635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031635 (E_RNA) where: Base-Base interactions energy: -303.191 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.234 local terms energy: -192.606095 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -39.914 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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -393.730804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.730804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.730804 (E_RNA) where: Base-Base interactions energy: -220.211 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.879 local terms energy: -172.640567 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -20.134 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -310.784804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.784804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.784804 (E_RNA) where: Base-Base interactions energy: -162.453 where: short stacking energy: -99.121 Base-Backbone interact. energy: 1.901 local terms energy: -150.232786 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -242.860891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.860891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.860891 (E_RNA) where: Base-Base interactions energy: -98.343 where: short stacking energy: -87.689 Base-Backbone interact. energy: 0.916 local terms energy: -145.433829 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -8.764 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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -265.388414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.388414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.388414 (E_RNA) where: Base-Base interactions energy: -117.604 where: short stacking energy: -60.315 Base-Backbone interact. energy: 0.214 local terms energy: -147.999010 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -259.874391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.874391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.874391 (E_RNA) where: Base-Base interactions energy: -128.466 where: short stacking energy: -87.821 Base-Backbone interact. energy: 0.086 local terms energy: -131.494975 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -693.519307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.519307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.519307 (E_RNA) where: Base-Base interactions energy: -475.635 where: short stacking energy: -216.381 Base-Backbone interact. energy: 0.415 local terms energy: -218.300107 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -55.008 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -702.382390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.382390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.382390 (E_RNA) where: Base-Base interactions energy: -466.385 where: short stacking energy: -210.249 Base-Backbone interact. energy: -0.971 local terms energy: -235.026301 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -595.210450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210450 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -193.692 Base-Backbone interact. energy: -0.458 local terms energy: -220.746515 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -514.450713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.450713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450713 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -152.168 Base-Backbone interact. energy: -1.372 local terms energy: -197.373715 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -474.637182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.637182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.637182 (E_RNA) where: Base-Base interactions energy: -283.057 where: short stacking energy: -142.116 Base-Backbone interact. energy: -2.650 local terms energy: -188.930796 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -30.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -345.837902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.837902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.837902 (E_RNA) where: Base-Base interactions energy: -180.637 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.072 local terms energy: -165.128912 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -14.318 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: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -370.602962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.602962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.602962 (E_RNA) where: Base-Base interactions energy: -234.205 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.369 local terms energy: -136.029734 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -269.935041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.935041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.935041 (E_RNA) where: Base-Base interactions energy: -145.538 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.247 local terms energy: -124.149606 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -2.635 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -210.039716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.039716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.039716 (E_RNA) where: Base-Base interactions energy: -65.738 where: short stacking energy: -65.105 Base-Backbone interact. energy: -0.298 local terms energy: -144.004133 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -212.677217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.677217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.677217 (E_RNA) where: Base-Base interactions energy: -60.501 where: short stacking energy: -50.310 Base-Backbone interact. energy: 0.664 local terms energy: -152.840704 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -687.412500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.412500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.412500 (E_RNA) where: Base-Base interactions energy: -468.809 where: short stacking energy: -204.414 Base-Backbone interact. energy: -1.017 local terms energy: -217.586920 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -687.300486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.300486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.300486 (E_RNA) where: Base-Base interactions energy: -451.364 where: short stacking energy: -212.909 Base-Backbone interact. energy: -0.296 local terms energy: -235.640039 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -59.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -606.956009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.956009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.956009 (E_RNA) where: Base-Base interactions energy: -387.372 where: short stacking energy: -208.078 Base-Backbone interact. energy: 1.823 local terms energy: -221.407587 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -64.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -492.623660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.623660 (E_RNA) where: Base-Base interactions energy: -290.659 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.955 local terms energy: -201.009451 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -37.173 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -458.154461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.154461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.154461 (E_RNA) where: Base-Base interactions energy: -272.391 where: short stacking energy: -136.262 Base-Backbone interact. energy: 0.086 local terms energy: -185.850089 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -368.907806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.907806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.907806 (E_RNA) where: Base-Base interactions energy: -207.814 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.472 local terms energy: -160.621527 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -301.824475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.824475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.824475 (E_RNA) where: Base-Base interactions energy: -147.004 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.659 local terms energy: -154.161781 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -250.712874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.712874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.712874 (E_RNA) where: Base-Base interactions energy: -120.814 where: short stacking energy: -88.150 Base-Backbone interact. energy: -1.347 local terms energy: -128.551562 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -272.542042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.542042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.542042 (E_RNA) where: Base-Base interactions energy: -123.061 where: short stacking energy: -92.233 Base-Backbone interact. energy: -1.187 local terms energy: -148.293602 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -216.878827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.878827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.878827 (E_RNA) where: Base-Base interactions energy: -106.971 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.300 local terms energy: -109.607358 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -2.200 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -663.937920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.937920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.937920 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -202.376 Base-Backbone interact. energy: 1.072 local terms energy: -221.687761 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -683.302762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.302762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.302762 (E_RNA) where: Base-Base interactions energy: -457.433 where: short stacking energy: -209.396 Base-Backbone interact. energy: -1.647 local terms energy: -224.222847 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -593.165850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165850 (E_RNA) where: Base-Base interactions energy: -378.814 where: short stacking energy: -210.594 Base-Backbone interact. energy: -0.035 local terms energy: -214.317433 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -58.801 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -502.650721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.650721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.650721 (E_RNA) where: Base-Base interactions energy: -312.073 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.070 local terms energy: -190.507771 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -483.602849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.602849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.602849 (E_RNA) where: Base-Base interactions energy: -296.662 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.953 local terms energy: -185.987663 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -40.476 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: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -381.868768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.868768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.868768 (E_RNA) where: Base-Base interactions energy: -214.143 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.379 local terms energy: -167.346598 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -332.633609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.633609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.633609 (E_RNA) where: Base-Base interactions energy: -179.304 where: short stacking energy: -99.567 Base-Backbone interact. energy: 0.480 local terms energy: -153.810067 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -12.397 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -271.954118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.954118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.954118 (E_RNA) where: Base-Base interactions energy: -132.981 where: short stacking energy: -81.444 Base-Backbone interact. energy: -0.767 local terms energy: -138.206027 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: 2.420 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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -226.007822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.007822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.007822 (E_RNA) where: Base-Base interactions energy: -91.577 where: short stacking energy: -79.417 Base-Backbone interact. energy: -0.941 local terms energy: -133.490220 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -4.260 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -215.401744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.401744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.401744 (E_RNA) where: Base-Base interactions energy: -80.643 where: short stacking energy: -63.656 Base-Backbone interact. energy: 0.396 local terms energy: -135.154197 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -718.420926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.420926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.420926 (E_RNA) where: Base-Base interactions energy: -495.622 where: short stacking energy: -223.941 Base-Backbone interact. energy: -1.016 local terms energy: -221.782872 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -653.130243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.130243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.130243 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -184.604 Base-Backbone interact. energy: -2.001 local terms energy: -214.231126 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -599.609258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.609258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609258 (E_RNA) where: Base-Base interactions energy: -393.330 where: short stacking energy: -198.984 Base-Backbone interact. energy: -0.840 local terms energy: -205.439710 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -470.804242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.804242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.804242 (E_RNA) where: Base-Base interactions energy: -272.525 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.763 local terms energy: -197.515973 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -518.442892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.442892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.442892 (E_RNA) where: Base-Base interactions energy: -321.594 where: short stacking energy: -156.810 Base-Backbone interact. energy: -1.057 local terms energy: -195.792180 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -426.569651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.569651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.569651 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -140.763 Base-Backbone interact. energy: -1.406 local terms energy: -173.944428 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -38.773 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -385.778559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.778559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.778559 (E_RNA) where: Base-Base interactions energy: -216.520 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.143 local terms energy: -169.115728 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -17.364 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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -227.066759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.066759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.066759 (E_RNA) where: Base-Base interactions energy: -100.154 where: short stacking energy: -61.702 Base-Backbone interact. energy: 0.225 local terms energy: -127.138094 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: 5.792 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: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -257.207785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.207785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.207785 (E_RNA) where: Base-Base interactions energy: -124.549 where: short stacking energy: -69.458 Base-Backbone interact. energy: 0.043 local terms energy: -132.701232 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -12.638 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: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -185.715915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.715915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.715915 (E_RNA) where: Base-Base interactions energy: -69.985 where: short stacking energy: -68.249 Base-Backbone interact. energy: 1.308 local terms energy: -117.039065 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -728.317185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.317185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.317185 (E_RNA) where: Base-Base interactions energy: -492.456 where: short stacking energy: -220.773 Base-Backbone interact. energy: -1.223 local terms energy: -234.638180 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -65.376 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -678.497125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.497125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.497125 (E_RNA) where: Base-Base interactions energy: -450.284 where: short stacking energy: -212.774 Base-Backbone interact. energy: -0.174 local terms energy: -228.039158 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -622.054201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.054201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.054201 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -202.832 Base-Backbone interact. energy: -0.377 local terms energy: -226.270844 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -545.395863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.395863 (E_RNA) where: Base-Base interactions energy: -346.257 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.185 local terms energy: -198.953433 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -468.019398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.019398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019398 (E_RNA) where: Base-Base interactions energy: -270.157 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.185 local terms energy: -197.677846 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -39.634 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: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -391.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.660667 (E_RNA) where: Base-Base interactions energy: -217.818 where: short stacking energy: -127.342 Base-Backbone interact. energy: 2.306 local terms energy: -176.148416 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -384.862163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.862163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.862163 (E_RNA) where: Base-Base interactions energy: -228.045 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.786 local terms energy: -156.031372 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -266.782428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.782428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.782428 (E_RNA) where: Base-Base interactions energy: -128.299 where: short stacking energy: -79.093 Base-Backbone interact. energy: -0.622 local terms energy: -137.861751 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: 2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -231.913660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.913660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.913660 (E_RNA) where: Base-Base interactions energy: -86.434 where: short stacking energy: -66.925 Base-Backbone interact. energy: 2.597 local terms energy: -148.077188 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -193.468024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.468024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.468024 (E_RNA) where: Base-Base interactions energy: -74.709 where: short stacking energy: -43.883 Base-Backbone interact. energy: -0.166 local terms energy: -118.593136 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -11.714 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: 28 Temperature: 0.900000 Total energy: -738.044467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.044467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.044467 (E_RNA) where: Base-Base interactions energy: -502.830 where: short stacking energy: -225.492 Base-Backbone interact. energy: -1.388 local terms energy: -233.826418 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -34.639 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -675.489725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.489725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.489725 (E_RNA) where: Base-Base interactions energy: -453.402 where: short stacking energy: -212.592 Base-Backbone interact. energy: 0.566 local terms energy: -222.654386 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -28.728 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -628.595128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.595128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.595128 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -209.392 Base-Backbone interact. energy: -0.167 local terms energy: -214.399193 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -559.786115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.786115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.786115 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.381 local terms energy: -202.154715 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -39.949 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -451.212242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.212242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.212242 (E_RNA) where: Base-Base interactions energy: -292.125 where: short stacking energy: -137.401 Base-Backbone interact. energy: 1.212 local terms energy: -160.299826 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -360.744812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.744812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.744812 (E_RNA) where: Base-Base interactions energy: -196.454 where: short stacking energy: -118.229 Base-Backbone interact. energy: 2.901 local terms energy: -167.191828 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -343.120717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.120717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.120717 (E_RNA) where: Base-Base interactions energy: -183.821 where: short stacking energy: -108.823 Base-Backbone interact. energy: -0.060 local terms energy: -159.240235 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -274.865273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.865273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.865273 (E_RNA) where: Base-Base interactions energy: -126.957 where: short stacking energy: -102.021 Base-Backbone interact. energy: -0.920 local terms energy: -146.987953 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -10.911 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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -223.004614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.004614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.004614 (E_RNA) where: Base-Base interactions energy: -79.703 where: short stacking energy: -79.693 Base-Backbone interact. energy: -0.567 local terms energy: -142.735020 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -221.507048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.507048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.507048 (E_RNA) where: Base-Base interactions energy: -96.312 where: short stacking energy: -74.256 Base-Backbone interact. energy: 0.888 local terms energy: -126.082433 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -5.689 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: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -730.088692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.088692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.088692 (E_RNA) where: Base-Base interactions energy: -491.524 where: short stacking energy: -233.706 Base-Backbone interact. energy: -0.749 local terms energy: -237.815456 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -65.192 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -667.221093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.221093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.221093 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -202.013 Base-Backbone interact. energy: -1.955 local terms energy: -226.728620 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -610.934805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.934805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934805 (E_RNA) where: Base-Base interactions energy: -392.054 where: short stacking energy: -209.531 Base-Backbone interact. energy: -0.217 local terms energy: -218.663756 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -562.701268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.701268 (E_RNA) where: Base-Base interactions energy: -356.778 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.807 local terms energy: -205.115890 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -38.467 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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -469.471619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.471619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.471619 (E_RNA) where: Base-Base interactions energy: -299.587 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.689 local terms energy: -169.195227 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -389.677010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.677010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.677010 (E_RNA) where: Base-Base interactions energy: -223.634 where: short stacking energy: -113.697 Base-Backbone interact. energy: -1.561 local terms energy: -164.482508 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -361.180482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.180482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.180482 (E_RNA) where: Base-Base interactions energy: -183.403 where: short stacking energy: -97.835 Base-Backbone interact. energy: 0.201 local terms energy: -177.978269 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -323.907438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.907438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.907438 (E_RNA) where: Base-Base interactions energy: -160.559 where: short stacking energy: -103.203 Base-Backbone interact. energy: -0.556 local terms energy: -162.792108 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -14.761 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: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -325.433614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.433614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.433614 (E_RNA) where: Base-Base interactions energy: -175.332 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.958 local terms energy: -149.143660 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -5.837 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -213.843362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.843362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.843362 (E_RNA) where: Base-Base interactions energy: -81.294 where: short stacking energy: -76.453 Base-Backbone interact. energy: 0.429 local terms energy: -132.978631 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -728.432787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.432787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.432787 (E_RNA) where: Base-Base interactions energy: -478.962 where: short stacking energy: -226.650 Base-Backbone interact. energy: -1.333 local terms energy: -248.138156 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -60.473 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -677.476329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.476329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.476329 (E_RNA) where: Base-Base interactions energy: -457.431 where: short stacking energy: -220.307 Base-Backbone interact. energy: -1.387 local terms energy: -218.657857 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -609.648592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.648592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.648592 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -192.175 Base-Backbone interact. energy: -0.238 local terms energy: -216.425821 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -595.109865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.109865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109865 (E_RNA) where: Base-Base interactions energy: -393.602 where: short stacking energy: -192.945 Base-Backbone interact. energy: 0.236 local terms energy: -201.744561 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -43.109 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -482.378549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.378549 (E_RNA) where: Base-Base interactions energy: -294.400 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.743 local terms energy: -187.236116 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -33.589 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: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -370.711659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.711659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.711659 (E_RNA) where: Base-Base interactions energy: -198.664 where: short stacking energy: -120.202 Base-Backbone interact. energy: -0.711 local terms energy: -171.336282 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -27.314 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: 30 Temperature: 1.200000 Total energy: -358.119238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.119238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.119238 (E_RNA) where: Base-Base interactions energy: -204.419 where: short stacking energy: -120.747 Base-Backbone interact. energy: 1.313 local terms energy: -155.013461 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -22.449 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -296.741328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.741328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.741328 (E_RNA) where: Base-Base interactions energy: -128.149 where: short stacking energy: -92.522 Base-Backbone interact. energy: -0.509 local terms energy: -168.083872 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -252.799289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.799289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.799289 (E_RNA) where: Base-Base interactions energy: -116.112 where: short stacking energy: -67.593 Base-Backbone interact. energy: -0.717 local terms energy: -135.970104 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -3.823 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -200.371804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.371804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.371804 (E_RNA) where: Base-Base interactions energy: -84.825 where: short stacking energy: -59.889 Base-Backbone interact. energy: 1.394 local terms energy: -116.940464 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: 2.332 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: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -733.980810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.980810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.980810 (E_RNA) where: Base-Base interactions energy: -490.836 where: short stacking energy: -232.865 Base-Backbone interact. energy: -0.897 local terms energy: -242.247935 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -679.554997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.554997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.554997 (E_RNA) where: Base-Base interactions energy: -457.441 where: short stacking energy: -205.741 Base-Backbone interact. energy: -1.129 local terms energy: -220.984979 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -596.449658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.449658 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -175.622 Base-Backbone interact. energy: -0.395 local terms energy: -218.387802 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -48.459 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -583.439624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.439624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439624 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -178.155 Base-Backbone interact. energy: 0.982 local terms energy: -208.614154 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -448.645590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.645590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.645590 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -116.917 Base-Backbone interact. energy: 1.038 local terms energy: -184.966416 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -424.898804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.898804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.898804 (E_RNA) where: Base-Base interactions energy: -259.753 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.308 local terms energy: -164.836990 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -330.659935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.659935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.659935 (E_RNA) where: Base-Base interactions energy: -183.217 where: short stacking energy: -100.887 Base-Backbone interact. energy: -0.404 local terms energy: -147.039093 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -13.133 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -277.361508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.361508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.361508 (E_RNA) where: Base-Base interactions energy: -115.191 where: short stacking energy: -73.524 Base-Backbone interact. energy: -0.656 local terms energy: -161.515386 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -13.978 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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -219.803472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.803472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.803472 (E_RNA) where: Base-Base interactions energy: -84.357 where: short stacking energy: -62.991 Base-Backbone interact. energy: -1.877 local terms energy: -133.569068 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: 3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -202.717337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.717337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.717337 (E_RNA) where: Base-Base interactions energy: -82.203 where: short stacking energy: -65.100 Base-Backbone interact. energy: 1.643 local terms energy: -122.157193 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -19.281 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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -734.064721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.064721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.064721 (E_RNA) where: Base-Base interactions energy: -496.406 where: short stacking energy: -232.087 Base-Backbone interact. energy: -0.533 local terms energy: -237.124988 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -69.495 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -680.906392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.906392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.906392 (E_RNA) where: Base-Base interactions energy: -445.854 where: short stacking energy: -211.116 Base-Backbone interact. energy: -1.456 local terms energy: -233.596569 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -608.880541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.880541 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -198.755 Base-Backbone interact. energy: -2.262 local terms energy: -205.879675 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -569.720380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.720380 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -180.824 Base-Backbone interact. energy: -0.584 local terms energy: -192.565999 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -447.446683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.446683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.446683 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.427 local terms energy: -186.368061 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -452.332657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.332657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.332657 (E_RNA) where: Base-Base interactions energy: -266.868 where: short stacking energy: -146.009 Base-Backbone interact. energy: 0.124 local terms energy: -185.588268 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -398.112861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.112861 (E_RNA) where: Base-Base interactions energy: -225.586 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.028 local terms energy: -172.499097 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -24.505 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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -281.706082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.706082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.706082 (E_RNA) where: Base-Base interactions energy: -145.098 where: short stacking energy: -76.460 Base-Backbone interact. energy: -0.674 local terms energy: -135.933697 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -196.687125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.687125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.687125 (E_RNA) where: Base-Base interactions energy: -77.428 where: short stacking energy: -73.532 Base-Backbone interact. energy: 0.431 local terms energy: -119.689525 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -1.549 tors. eta vs tors. theta energy: -6.817 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -245.783439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.783439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.783439 (E_RNA) where: Base-Base interactions energy: -129.625 where: short stacking energy: -69.732 Base-Backbone interact. energy: 1.402 local terms energy: -117.560807 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: 7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -730.229995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.229995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.229995 (E_RNA) where: Base-Base interactions energy: -489.911 where: short stacking energy: -230.909 Base-Backbone interact. energy: -0.383 local terms energy: -239.936894 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -67.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -671.316008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.316008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.316008 (E_RNA) where: Base-Base interactions energy: -443.577 where: short stacking energy: -199.327 Base-Backbone interact. energy: -0.323 local terms energy: -227.416046 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -592.704616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.704616 (E_RNA) where: Base-Base interactions energy: -376.433 where: short stacking energy: -180.195 Base-Backbone interact. energy: 0.402 local terms energy: -216.673176 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -597.179977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179977 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -179.880 Base-Backbone interact. energy: -0.577 local terms energy: -210.357568 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -32.144 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -473.054242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.054242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.054242 (E_RNA) where: Base-Base interactions energy: -293.807 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.802 local terms energy: -178.444750 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -461.225899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.225899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.225899 (E_RNA) where: Base-Base interactions energy: -299.223 where: short stacking energy: -142.517 Base-Backbone interact. energy: 0.387 local terms energy: -162.390355 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -25.966 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -373.965341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.965341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.965341 (E_RNA) where: Base-Base interactions energy: -205.946 where: short stacking energy: -107.438 Base-Backbone interact. energy: 0.396 local terms energy: -168.415496 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -19.248 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: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -263.465129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.465129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.465129 (E_RNA) where: Base-Base interactions energy: -113.426 where: short stacking energy: -63.589 Base-Backbone interact. energy: -0.919 local terms energy: -149.120452 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -227.834982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.834982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.834982 (E_RNA) where: Base-Base interactions energy: -105.527 where: short stacking energy: -74.702 Base-Backbone interact. energy: 2.054 local terms energy: -124.361766 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -1.258 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -200.330004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.330004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.330004 (E_RNA) where: Base-Base interactions energy: -59.356 where: short stacking energy: -49.487 Base-Backbone interact. energy: -0.261 local terms energy: -140.712736 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: 3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -734.740454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.740454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.740454 (E_RNA) where: Base-Base interactions energy: -487.249 where: short stacking energy: -226.565 Base-Backbone interact. energy: 0.528 local terms energy: -248.019520 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -67.568 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -690.316736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.316736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.316736 (E_RNA) where: Base-Base interactions energy: -461.119 where: short stacking energy: -214.123 Base-Backbone interact. energy: -1.495 local terms energy: -227.702459 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -596.633806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.633806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633806 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -201.914 Base-Backbone interact. energy: -1.048 local terms energy: -205.552753 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -556.862258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862258 (E_RNA) where: Base-Base interactions energy: -366.352 where: short stacking energy: -172.581 Base-Backbone interact. energy: 0.022 local terms energy: -190.532643 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -515.233863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.233863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.233863 (E_RNA) where: Base-Base interactions energy: -321.534 where: short stacking energy: -154.179 Base-Backbone interact. energy: -1.576 local terms energy: -192.123537 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -38.985 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -447.259515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.259515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.259515 (E_RNA) where: Base-Base interactions energy: -267.393 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.486 local terms energy: -179.380989 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -380.701981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.701981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.701981 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -129.484 Base-Backbone interact. energy: 0.360 local terms energy: -160.364240 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -28.389 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -293.163345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.163345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.163345 (E_RNA) where: Base-Base interactions energy: -138.638 where: short stacking energy: -86.183 Base-Backbone interact. energy: -1.280 local terms energy: -153.245571 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -7.978 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -235.845207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.845207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.845207 (E_RNA) where: Base-Base interactions energy: -111.484 where: short stacking energy: -74.770 Base-Backbone interact. energy: -0.648 local terms energy: -123.712850 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -197.370404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.370404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.370404 (E_RNA) where: Base-Base interactions energy: -78.467 where: short stacking energy: -61.559 Base-Backbone interact. energy: -1.385 local terms energy: -117.518095 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.747 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: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -741.961252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.961252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.961252 (E_RNA) where: Base-Base interactions energy: -494.541 where: short stacking energy: -228.815 Base-Backbone interact. energy: -0.831 local terms energy: -246.589267 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -697.241393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.241393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.241393 (E_RNA) where: Base-Base interactions energy: -474.621 where: short stacking energy: -211.528 Base-Backbone interact. energy: -1.267 local terms energy: -221.353651 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -576.182551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182551 (E_RNA) where: Base-Base interactions energy: -361.727 where: short stacking energy: -185.878 Base-Backbone interact. energy: -0.493 local terms energy: -213.962474 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -44.030 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -574.217919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217919 (E_RNA) where: Base-Base interactions energy: -375.411 where: short stacking energy: -185.434 Base-Backbone interact. energy: -0.342 local terms energy: -198.464396 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -42.124 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -527.341133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.341133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.341133 (E_RNA) where: Base-Base interactions energy: -326.216 where: short stacking energy: -180.419 Base-Backbone interact. energy: -0.775 local terms energy: -200.350694 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -490.112645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.112645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.112645 (E_RNA) where: Base-Base interactions energy: -290.598 where: short stacking energy: -152.883 Base-Backbone interact. energy: 1.395 local terms energy: -200.910089 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -409.726488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.726488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.726488 (E_RNA) where: Base-Base interactions energy: -237.204 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.593 local terms energy: -171.928884 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -270.916183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.916183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.916183 (E_RNA) where: Base-Base interactions energy: -116.919 where: short stacking energy: -71.729 Base-Backbone interact. energy: -0.542 local terms energy: -153.455104 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -232.535525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.535525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.535525 (E_RNA) where: Base-Base interactions energy: -100.538 where: short stacking energy: -68.956 Base-Backbone interact. energy: 0.089 local terms energy: -132.085640 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -229.707381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.707381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.707381 (E_RNA) where: Base-Base interactions energy: -104.509 where: short stacking energy: -57.153 Base-Backbone interact. energy: 3.150 local terms energy: -128.348032 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: 5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -729.007264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.007264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.007264 (E_RNA) where: Base-Base interactions energy: -488.415 where: short stacking energy: -227.925 Base-Backbone interact. energy: -0.531 local terms energy: -240.060747 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -662.723721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.723721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.723721 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -198.788 Base-Backbone interact. energy: -1.621 local terms energy: -230.073478 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -580.105089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105089 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -170.480 Base-Backbone interact. energy: -2.013 local terms energy: -212.319991 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -549.097440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097440 (E_RNA) where: Base-Base interactions energy: -350.338 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.387 local terms energy: -198.372063 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -30.335 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -524.657339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.657339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.657339 (E_RNA) where: Base-Base interactions energy: -327.738 where: short stacking energy: -146.772 Base-Backbone interact. energy: -1.972 local terms energy: -194.947852 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -432.279567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.279567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.279567 (E_RNA) where: Base-Base interactions energy: -261.491 where: short stacking energy: -122.170 Base-Backbone interact. energy: -1.001 local terms energy: -169.787733 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -307.512440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.512440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.512440 (E_RNA) where: Base-Base interactions energy: -165.462 where: short stacking energy: -111.310 Base-Backbone interact. energy: -0.641 local terms energy: -141.409804 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -338.567789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.567789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.567789 (E_RNA) where: Base-Base interactions energy: -199.064 where: short stacking energy: -103.739 Base-Backbone interact. energy: -0.841 local terms energy: -138.662826 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -219.984991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.984991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.984991 (E_RNA) where: Base-Base interactions energy: -93.911 where: short stacking energy: -86.499 Base-Backbone interact. energy: 3.259 local terms energy: -129.332705 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -7.116 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -201.327556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.327556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.327556 (E_RNA) where: Base-Base interactions energy: -71.323 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.905 local terms energy: -129.099666 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -727.953188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.953188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.953188 (E_RNA) where: Base-Base interactions energy: -486.124 where: short stacking energy: -207.172 Base-Backbone interact. energy: -2.256 local terms energy: -239.573125 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -61.318 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -661.364272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.364272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.364272 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -196.418 Base-Backbone interact. energy: -0.502 local terms energy: -219.055463 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -59.059 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -587.446411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.446411 (E_RNA) where: Base-Base interactions energy: -373.130 where: short stacking energy: -171.596 Base-Backbone interact. energy: 0.010 local terms energy: -214.326276 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -602.444270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444270 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.297 local terms energy: -183.936579 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -39.603 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -537.123070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123070 (E_RNA) where: Base-Base interactions energy: -353.189 where: short stacking energy: -166.004 Base-Backbone interact. energy: 2.835 local terms energy: -186.768734 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -403.554909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.554909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.554909 (E_RNA) where: Base-Base interactions energy: -228.349 where: short stacking energy: -127.150 Base-Backbone interact. energy: -0.297 local terms energy: -174.908935 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -304.539495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.539495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.539495 (E_RNA) where: Base-Base interactions energy: -155.597 where: short stacking energy: -92.429 Base-Backbone interact. energy: -0.624 local terms energy: -148.318223 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -20.581 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -356.492079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.492079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.492079 (E_RNA) where: Base-Base interactions energy: -194.761 where: short stacking energy: -110.833 Base-Backbone interact. energy: -0.048 local terms energy: -161.683315 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -195.222975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.222975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.222975 (E_RNA) where: Base-Base interactions energy: -67.868 where: short stacking energy: -56.760 Base-Backbone interact. energy: -0.536 local terms energy: -126.818874 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: 5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -209.531740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.531740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.531740 (E_RNA) where: Base-Base interactions energy: -76.324 where: short stacking energy: -66.561 Base-Backbone interact. energy: 4.725 local terms energy: -137.932206 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: 3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -730.409321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.409321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.409321 (E_RNA) where: Base-Base interactions energy: -487.210 where: short stacking energy: -219.439 Base-Backbone interact. energy: -1.130 local terms energy: -242.068726 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -650.849745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.849745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.849745 (E_RNA) where: Base-Base interactions energy: -445.498 where: short stacking energy: -180.366 Base-Backbone interact. energy: 0.102 local terms energy: -205.453314 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -645.892522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.892522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.892522 (E_RNA) where: Base-Base interactions energy: -447.296 where: short stacking energy: -189.678 Base-Backbone interact. energy: -1.776 local terms energy: -196.820936 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -42.031 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -522.707241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.707241 (E_RNA) where: Base-Base interactions energy: -321.154 where: short stacking energy: -177.793 Base-Backbone interact. energy: -0.023 local terms energy: -201.530062 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -553.843870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843870 (E_RNA) where: Base-Base interactions energy: -369.491 where: short stacking energy: -189.414 Base-Backbone interact. energy: -0.549 local terms energy: -183.803918 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -40.158 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -383.048645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.048645 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -130.384 Base-Backbone interact. energy: 2.094 local terms energy: -177.028537 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -358.273487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.273487 (E_RNA) where: Base-Base interactions energy: -199.021 where: short stacking energy: -92.422 Base-Backbone interact. energy: -0.800 local terms energy: -158.452239 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -9.663 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -299.478039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.478039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.478039 (E_RNA) where: Base-Base interactions energy: -153.821 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.576 local terms energy: -145.080958 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -213.289368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.289368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.289368 (E_RNA) where: Base-Base interactions energy: -84.007 where: short stacking energy: -64.635 Base-Backbone interact. energy: -0.891 local terms energy: -128.390927 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -2.006 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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -238.375773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.375773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.375773 (E_RNA) where: Base-Base interactions energy: -116.187 where: short stacking energy: -66.984 Base-Backbone interact. energy: 1.848 local terms energy: -124.036177 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -725.288078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.288078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.288078 (E_RNA) where: Base-Base interactions energy: -488.339 where: short stacking energy: -213.317 Base-Backbone interact. energy: -1.388 local terms energy: -235.560788 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -649.443482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.443482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.443482 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -188.628 Base-Backbone interact. energy: 0.981 local terms energy: -215.700255 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -649.093353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.093353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.093353 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -180.699 Base-Backbone interact. energy: 2.857 local terms energy: -207.864917 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -557.252686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.252686 (E_RNA) where: Base-Base interactions energy: -349.386 where: short stacking energy: -171.243 Base-Backbone interact. energy: -1.797 local terms energy: -206.069171 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -515.466114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.466114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.466114 (E_RNA) where: Base-Base interactions energy: -316.887 where: short stacking energy: -153.385 Base-Backbone interact. energy: 1.348 local terms energy: -199.927669 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -364.918994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.918994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.918994 (E_RNA) where: Base-Base interactions energy: -203.530 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.176 local terms energy: -161.212834 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -14.992 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -424.954001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.954001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.954001 (E_RNA) where: Base-Base interactions energy: -253.755 where: short stacking energy: -122.360 Base-Backbone interact. energy: -1.567 local terms energy: -169.632380 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -21.984 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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -361.958353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.958353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958353 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -97.613 Base-Backbone interact. energy: 1.192 local terms energy: -163.434059 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -217.331123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.331123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.331123 (E_RNA) where: Base-Base interactions energy: -102.861 where: short stacking energy: -73.909 Base-Backbone interact. energy: 1.986 local terms energy: -116.456468 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: 9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -195.651230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.651230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.651230 (E_RNA) where: Base-Base interactions energy: -83.758 where: short stacking energy: -76.129 Base-Backbone interact. energy: 2.576 local terms energy: -114.469259 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -723.393409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.393409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.393409 (E_RNA) where: Base-Base interactions energy: -486.282 where: short stacking energy: -224.940 Base-Backbone interact. energy: -0.993 local terms energy: -236.118244 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -32.884 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: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -667.805194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.805194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.805194 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -200.743 Base-Backbone interact. energy: -1.222 local terms energy: -222.787032 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -652.078391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.078391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.078391 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -194.304 Base-Backbone interact. energy: -1.107 local terms energy: -210.457061 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -577.095811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.095811 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.386 local terms energy: -204.445561 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -495.603975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.603975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.603975 (E_RNA) where: Base-Base interactions energy: -289.574 where: short stacking energy: -140.151 Base-Backbone interact. energy: 0.671 local terms energy: -206.701138 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -368.943592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.943592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.943592 (E_RNA) where: Base-Base interactions energy: -200.775 where: short stacking energy: -117.890 Base-Backbone interact. energy: -2.612 local terms energy: -165.556560 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -21.710 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: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -419.256746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.256746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.256746 (E_RNA) where: Base-Base interactions energy: -249.308 where: short stacking energy: -104.302 Base-Backbone interact. energy: -1.705 local terms energy: -168.243297 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -313.010012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.010012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.010012 (E_RNA) where: Base-Base interactions energy: -164.896 where: short stacking energy: -81.854 Base-Backbone interact. energy: -1.917 local terms energy: -146.197342 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -14.756 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: -222.018063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.018063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.018063 (E_RNA) where: Base-Base interactions energy: -84.561 where: short stacking energy: -72.059 Base-Backbone interact. energy: -0.700 local terms energy: -136.757115 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -24.911 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -206.242714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.242714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.242714 (E_RNA) where: Base-Base interactions energy: -80.337 where: short stacking energy: -72.107 Base-Backbone interact. energy: 0.632 local terms energy: -126.537965 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -10.402 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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -699.933806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.933806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.933806 (E_RNA) where: Base-Base interactions energy: -482.439 where: short stacking energy: -208.536 Base-Backbone interact. energy: -0.641 local terms energy: -216.853132 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -664.812845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.812845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.812845 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -213.984 Base-Backbone interact. energy: -1.182 local terms energy: -220.269244 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -636.829457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.829457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.829457 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -195.478 Base-Backbone interact. energy: -0.297 local terms energy: -198.113000 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -596.460270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.460270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.460270 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -196.322 Base-Backbone interact. energy: -0.565 local terms energy: -205.146540 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -46.172 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: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -502.678322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.678322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.678322 (E_RNA) where: Base-Base interactions energy: -332.738 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.229 local terms energy: -169.711091 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -449.450959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.450959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.450959 (E_RNA) where: Base-Base interactions energy: -274.379 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.597 local terms energy: -174.475178 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -346.677865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.677865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.677865 (E_RNA) where: Base-Base interactions energy: -180.505 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.691 local terms energy: -165.481899 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -296.063298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.063298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.063298 (E_RNA) where: Base-Base interactions energy: -147.109 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.592 local terms energy: -148.362432 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -240.348574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.348574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.348574 (E_RNA) where: Base-Base interactions energy: -86.906 where: short stacking energy: -74.944 Base-Backbone interact. energy: -0.473 local terms energy: -152.970077 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -8.768 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -202.021042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.021042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.021042 (E_RNA) where: Base-Base interactions energy: -74.048 where: short stacking energy: -65.241 Base-Backbone interact. energy: 0.239 local terms energy: -128.211257 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: 4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -717.582936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.582936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.582936 (E_RNA) where: Base-Base interactions energy: -496.190 where: short stacking energy: -222.008 Base-Backbone interact. energy: -1.678 local terms energy: -219.715547 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -59.458 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -671.821233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.821233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.821233 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -210.455 Base-Backbone interact. energy: -0.470 local terms energy: -240.217234 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -617.071450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.071450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.071450 (E_RNA) where: Base-Base interactions energy: -403.606 where: short stacking energy: -201.147 Base-Backbone interact. energy: -0.581 local terms energy: -212.883673 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -623.856002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.856002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.856002 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -170.608 Base-Backbone interact. energy: -1.671 local terms energy: -198.160547 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -481.789263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.789263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.789263 (E_RNA) where: Base-Base interactions energy: -279.966 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.409 local terms energy: -201.413589 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -476.372861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.372861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.372861 (E_RNA) where: Base-Base interactions energy: -290.643 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.466 local terms energy: -185.263625 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -351.412182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.412182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.412182 (E_RNA) where: Base-Base interactions energy: -181.206 where: short stacking energy: -110.467 Base-Backbone interact. energy: 0.230 local terms energy: -170.437055 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -303.773985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.773985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.773985 (E_RNA) where: Base-Base interactions energy: -151.494 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.820 local terms energy: -151.459878 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -19.573 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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -217.271243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.271243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.271243 (E_RNA) where: Base-Base interactions energy: -83.473 where: short stacking energy: -70.344 Base-Backbone interact. energy: -0.846 local terms energy: -132.952998 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -190.005523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.005523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.005523 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -66.350 Base-Backbone interact. energy: 1.716 local terms energy: -125.290267 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -719.850320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.850320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.850320 (E_RNA) where: Base-Base interactions energy: -500.024 where: short stacking energy: -219.422 Base-Backbone interact. energy: -1.059 local terms energy: -218.767377 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -664.354586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.354586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.354586 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -205.160 Base-Backbone interact. energy: -1.695 local terms energy: -222.065016 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -618.873761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.873761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.873761 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -194.816 Base-Backbone interact. energy: 0.761 local terms energy: -207.385447 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -606.521563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521563 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -172.468 Base-Backbone interact. energy: -1.768 local terms energy: -196.737781 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -38.305 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -517.794590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.794590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.794590 (E_RNA) where: Base-Base interactions energy: -326.516 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.762 local terms energy: -190.515910 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -534.069390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.069390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.069390 (E_RNA) where: Base-Base interactions energy: -364.637 where: short stacking energy: -141.323 Base-Backbone interact. energy: 0.620 local terms energy: -170.052480 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -361.060000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.060000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.060000 (E_RNA) where: Base-Base interactions energy: -210.702 where: short stacking energy: -111.400 Base-Backbone interact. energy: -1.641 local terms energy: -148.717616 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -20.357 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -278.054629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.054629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.054629 (E_RNA) where: Base-Base interactions energy: -125.144 where: short stacking energy: -84.621 Base-Backbone interact. energy: 1.194 local terms energy: -154.104808 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -222.520084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.520084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.520084 (E_RNA) where: Base-Base interactions energy: -82.033 where: short stacking energy: -62.778 Base-Backbone interact. energy: 1.939 local terms energy: -142.426748 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -212.952484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.952484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.952484 (E_RNA) where: Base-Base interactions energy: -79.345 where: short stacking energy: -59.162 Base-Backbone interact. energy: 0.320 local terms energy: -133.927626 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -2.304 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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -721.221718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.221718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.221718 (E_RNA) where: Base-Base interactions energy: -483.249 where: short stacking energy: -223.374 Base-Backbone interact. energy: -1.060 local terms energy: -236.913045 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -61.351 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -679.765846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.765846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.765846 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -199.901 Base-Backbone interact. energy: -1.180 local terms energy: -239.205299 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -60.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -648.824082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.824082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.824082 (E_RNA) where: Base-Base interactions energy: -444.595 where: short stacking energy: -191.658 Base-Backbone interact. energy: -1.087 local terms energy: -203.142307 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -47.132 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -585.816318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.816318 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -177.396 Base-Backbone interact. energy: -0.789 local terms energy: -194.467101 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -561.872214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872214 (E_RNA) where: Base-Base interactions energy: -371.196 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.312 local terms energy: -190.363869 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -48.423 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -495.780087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.780087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.780087 (E_RNA) where: Base-Base interactions energy: -315.853 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.955 local terms energy: -178.972680 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -403.490403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.490403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.490403 (E_RNA) where: Base-Base interactions energy: -228.490 where: short stacking energy: -128.454 Base-Backbone interact. energy: 0.192 local terms energy: -175.191883 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -281.658511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.658511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.658511 (E_RNA) where: Base-Base interactions energy: -128.880 where: short stacking energy: -86.317 Base-Backbone interact. energy: -0.428 local terms energy: -152.351020 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -214.581074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.581074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.581074 (E_RNA) where: Base-Base interactions energy: -98.800 where: short stacking energy: -74.979 Base-Backbone interact. energy: -0.589 local terms energy: -115.192036 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: 7.306 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -205.323646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.323646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.323646 (E_RNA) where: Base-Base interactions energy: -72.951 where: short stacking energy: -68.406 Base-Backbone interact. energy: -0.825 local terms energy: -131.547340 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: 5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -724.319330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.319330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.319330 (E_RNA) where: Base-Base interactions energy: -481.717 where: short stacking energy: -218.197 Base-Backbone interact. energy: -1.668 local terms energy: -240.934505 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -674.814548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.814548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.814548 (E_RNA) where: Base-Base interactions energy: -448.481 where: short stacking energy: -196.363 Base-Backbone interact. energy: -1.222 local terms energy: -225.112208 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -54.784 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -631.078115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.078115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.078115 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -177.389 Base-Backbone interact. energy: -0.238 local terms energy: -206.659395 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -564.919652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.919652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919652 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -169.118 Base-Backbone interact. energy: 3.551 local terms energy: -210.975742 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -568.534512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534512 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -160.747 Base-Backbone interact. energy: -1.067 local terms energy: -180.037436 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -402.980835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.980835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.980835 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -124.866 Base-Backbone interact. energy: 1.243 local terms energy: -172.153604 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -395.999856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.999856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.999856 (E_RNA) where: Base-Base interactions energy: -223.665 where: short stacking energy: -113.475 Base-Backbone interact. energy: -0.737 local terms energy: -171.598184 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -17.888 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -269.988400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.988400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.988400 (E_RNA) where: Base-Base interactions energy: -126.605 where: short stacking energy: -80.963 Base-Backbone interact. energy: -0.800 local terms energy: -142.583533 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -1.305 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -216.137113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.137113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.137113 (E_RNA) where: Base-Base interactions energy: -68.399 where: short stacking energy: -65.599 Base-Backbone interact. energy: 0.228 local terms energy: -147.966352 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -203.070917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.070917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.070917 (E_RNA) where: Base-Base interactions energy: -78.397 where: short stacking energy: -51.850 Base-Backbone interact. energy: 0.026 local terms energy: -124.699777 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -715.167144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.167144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.167144 (E_RNA) where: Base-Base interactions energy: -476.582 where: short stacking energy: -211.110 Base-Backbone interact. energy: -0.526 local terms energy: -238.059147 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -58.168 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: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -660.438501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.438501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.438501 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -199.692 Base-Backbone interact. energy: -1.248 local terms energy: -231.547896 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -55.539 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -627.121438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.121438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.121438 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -191.483 Base-Backbone interact. energy: -0.543 local terms energy: -212.115512 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -47.982 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: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -542.302096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.302096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.302096 (E_RNA) where: Base-Base interactions energy: -368.027 where: short stacking energy: -152.370 Base-Backbone interact. energy: -2.066 local terms energy: -172.209017 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -29.252 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -523.694144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.694144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.694144 (E_RNA) where: Base-Base interactions energy: -344.008 where: short stacking energy: -168.337 Base-Backbone interact. energy: 1.781 local terms energy: -181.467014 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -28.885 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -443.577028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.577028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.577028 (E_RNA) where: Base-Base interactions energy: -264.744 where: short stacking energy: -141.996 Base-Backbone interact. energy: -0.324 local terms energy: -178.509558 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -378.964223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.964223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.964223 (E_RNA) where: Base-Base interactions energy: -217.252 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.201 local terms energy: -161.511345 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -290.508336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.508336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.508336 (E_RNA) where: Base-Base interactions energy: -144.664 where: short stacking energy: -97.981 Base-Backbone interact. energy: -0.697 local terms energy: -145.147273 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -215.729540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.729540 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -62.291 Base-Backbone interact. energy: -2.114 local terms energy: -139.170679 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -196.629476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.629476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.629476 (E_RNA) where: Base-Base interactions energy: -71.044 where: short stacking energy: -50.560 Base-Backbone interact. energy: 0.870 local terms energy: -126.455346 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: 8.306 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: 47 Temperature: 0.900000 Total energy: -708.849779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.849779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.849779 (E_RNA) where: Base-Base interactions energy: -484.652 where: short stacking energy: -212.362 Base-Backbone interact. energy: -0.526 local terms energy: -223.672022 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -644.432235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.432235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.432235 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -190.699 Base-Backbone interact. energy: -0.544 local terms energy: -210.698883 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -643.537494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.537494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.537494 (E_RNA) where: Base-Base interactions energy: -425.927 where: short stacking energy: -193.745 Base-Backbone interact. energy: -0.313 local terms energy: -217.297325 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -52.254 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -587.824908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824908 (E_RNA) where: Base-Base interactions energy: -385.406 where: short stacking energy: -183.428 Base-Backbone interact. energy: -0.896 local terms energy: -201.523310 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -47.109 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: 47 Temperature: 1.100000 Total energy: -553.337804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337804 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -178.349 Base-Backbone interact. energy: -0.393 local terms energy: -200.323498 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -430.524288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.524288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.524288 (E_RNA) where: Base-Base interactions energy: -246.144 where: short stacking energy: -138.065 Base-Backbone interact. energy: 1.077 local terms energy: -185.457706 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -32.453 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: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -387.357488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.357488 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.136 local terms energy: -155.066650 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -302.424810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.424810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.424810 (E_RNA) where: Base-Base interactions energy: -160.767 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.063 local terms energy: -141.594508 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -239.036634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.036634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.036634 (E_RNA) where: Base-Base interactions energy: -95.038 where: short stacking energy: -61.412 Base-Backbone interact. energy: 2.476 local terms energy: -146.474896 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -192.433115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.433115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.433115 (E_RNA) where: Base-Base interactions energy: -62.541 where: short stacking energy: -49.662 Base-Backbone interact. energy: -1.375 local terms energy: -128.517937 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: 8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -703.304447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.304447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.304447 (E_RNA) where: Base-Base interactions energy: -478.882 where: short stacking energy: -200.218 Base-Backbone interact. energy: -0.901 local terms energy: -223.521809 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -660.748774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.748774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.748774 (E_RNA) where: Base-Base interactions energy: -443.526 where: short stacking energy: -210.490 Base-Backbone interact. energy: -0.177 local terms energy: -217.045767 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -631.057884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.057884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.057884 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -191.184 Base-Backbone interact. energy: -0.541 local terms energy: -203.327302 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -45.736 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -576.771091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.771091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771091 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -184.198 Base-Backbone interact. energy: -0.395 local terms energy: -197.490101 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -550.810112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810112 (E_RNA) where: Base-Base interactions energy: -358.061 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.360 local terms energy: -192.389289 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -424.769941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.769941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.769941 (E_RNA) where: Base-Base interactions energy: -251.191 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.180 local terms energy: -173.399372 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -28.391 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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -389.498772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.498772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.498772 (E_RNA) where: Base-Base interactions energy: -213.531 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.325 local terms energy: -175.643016 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -25.352 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -280.702091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.702091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.702091 (E_RNA) where: Base-Base interactions energy: -123.172 where: short stacking energy: -88.111 Base-Backbone interact. energy: 2.039 local terms energy: -159.568739 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -12.617 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -217.308797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.308797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308797 (E_RNA) where: Base-Base interactions energy: -85.865 where: short stacking energy: -53.511 Base-Backbone interact. energy: 0.465 local terms energy: -131.908451 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: 5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -195.282317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.282317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.282317 (E_RNA) where: Base-Base interactions energy: -63.089 where: short stacking energy: -55.851 Base-Backbone interact. energy: -1.227 local terms energy: -130.966808 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: 7.902 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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -690.438252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.438252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.438252 (E_RNA) where: Base-Base interactions energy: -454.926 where: short stacking energy: -197.702 Base-Backbone interact. energy: -0.541 local terms energy: -234.972175 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -675.473175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.473175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.473175 (E_RNA) where: Base-Base interactions energy: -455.917 where: short stacking energy: -202.948 Base-Backbone interact. energy: -0.935 local terms energy: -218.621616 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -55.652 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -632.547302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.547302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.547302 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -180.140 Base-Backbone interact. energy: 0.502 local terms energy: -211.023204 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -45.821 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -594.712171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.712171 (E_RNA) where: Base-Base interactions energy: -386.768 where: short stacking energy: -181.808 Base-Backbone interact. energy: -0.288 local terms energy: -207.655998 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -520.218459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.218459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218459 (E_RNA) where: Base-Base interactions energy: -323.170 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.953 local terms energy: -196.095499 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -445.903082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.903082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.903082 (E_RNA) where: Base-Base interactions energy: -261.334 where: short stacking energy: -160.544 Base-Backbone interact. energy: 0.897 local terms energy: -185.466100 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -323.764787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.764787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.764787 (E_RNA) where: Base-Base interactions energy: -166.661 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.090 local terms energy: -157.013340 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -264.177541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.177541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.177541 (E_RNA) where: Base-Base interactions energy: -126.042 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.204 local terms energy: -137.931404 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -233.889113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.889113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.889113 (E_RNA) where: Base-Base interactions energy: -94.734 where: short stacking energy: -48.904 Base-Backbone interact. energy: -0.552 local terms energy: -138.602222 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: 2.482 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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -215.855555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.855555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.855555 (E_RNA) where: Base-Base interactions energy: -76.788 where: short stacking energy: -76.224 Base-Backbone interact. energy: -1.241 local terms energy: -137.826329 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -688.233786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.233786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.233786 (E_RNA) where: Base-Base interactions energy: -461.942 where: short stacking energy: -201.002 Base-Backbone interact. energy: -0.583 local terms energy: -225.708689 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -679.743310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.743310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.743310 (E_RNA) where: Base-Base interactions energy: -458.527 where: short stacking energy: -215.809 Base-Backbone interact. energy: -1.251 local terms energy: -219.965983 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -652.697407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.697407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.697407 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -192.703 Base-Backbone interact. energy: -1.598 local terms energy: -223.006910 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -587.116166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.116166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116166 (E_RNA) where: Base-Base interactions energy: -385.066 where: short stacking energy: -174.549 Base-Backbone interact. energy: 0.994 local terms energy: -203.044193 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -544.041685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.041685 (E_RNA) where: Base-Base interactions energy: -330.711 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.932 local terms energy: -212.397830 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -447.015806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.015806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.015806 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -131.277 Base-Backbone interact. energy: 0.246 local terms energy: -183.686112 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -300.268502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.268502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.268502 (E_RNA) where: Base-Base interactions energy: -143.680 where: short stacking energy: -89.741 Base-Backbone interact. energy: -1.606 local terms energy: -154.981975 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -290.986856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.986856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.986856 (E_RNA) where: Base-Base interactions energy: -146.637 where: short stacking energy: -85.088 Base-Backbone interact. energy: 0.065 local terms energy: -144.415001 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -225.055922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.055922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.055922 (E_RNA) where: Base-Base interactions energy: -79.215 where: short stacking energy: -57.712 Base-Backbone interact. energy: -0.110 local terms energy: -145.730885 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: 0.653 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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -206.870621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.870621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.870621 (E_RNA) where: Base-Base interactions energy: -87.673 where: short stacking energy: -54.217 Base-Backbone interact. energy: -0.667 local terms energy: -118.530293 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: 7.733 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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -681.950032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.950032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.950032 (E_RNA) where: Base-Base interactions energy: -469.263 where: short stacking energy: -198.536 Base-Backbone interact. energy: -0.888 local terms energy: -211.798071 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -34.354 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -683.971045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.971045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.971045 (E_RNA) where: Base-Base interactions energy: -456.806 where: short stacking energy: -199.885 Base-Backbone interact. energy: -1.793 local terms energy: -225.372046 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -635.442163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.442163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.442163 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -186.560 Base-Backbone interact. energy: -1.592 local terms energy: -221.847574 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -581.113106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.113106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.113106 (E_RNA) where: Base-Base interactions energy: -373.275 where: short stacking energy: -185.337 Base-Backbone interact. energy: -2.488 local terms energy: -205.350947 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -515.761437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.761437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.761437 (E_RNA) where: Base-Base interactions energy: -340.714 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.351 local terms energy: -174.695552 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -32.937 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -421.552237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.552237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.552237 (E_RNA) where: Base-Base interactions energy: -254.544 where: short stacking energy: -141.934 Base-Backbone interact. energy: -0.557 local terms energy: -166.450715 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -308.844324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.844324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.844324 (E_RNA) where: Base-Base interactions energy: -162.403 where: short stacking energy: -80.821 Base-Backbone interact. energy: -1.471 local terms energy: -144.969745 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -11.585 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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -285.101446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.101446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.101446 (E_RNA) where: Base-Base interactions energy: -144.763 where: short stacking energy: -112.533 Base-Backbone interact. energy: 0.866 local terms energy: -141.204412 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -253.458758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.458758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.458758 (E_RNA) where: Base-Base interactions energy: -130.813 where: short stacking energy: -77.528 Base-Backbone interact. energy: -0.566 local terms energy: -122.080208 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -7.913 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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -196.280332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.280332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.280332 (E_RNA) where: Base-Base interactions energy: -77.465 where: short stacking energy: -54.442 Base-Backbone interact. energy: -1.413 local terms energy: -117.402695 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: 2.605 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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -720.904653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.904653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.904653 (E_RNA) where: Base-Base interactions energy: -488.654 where: short stacking energy: -220.506 Base-Backbone interact. energy: -0.664 local terms energy: -231.587146 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -55.144 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: 52 Temperature: 0.950000 Total energy: -681.788608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.788608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.788608 (E_RNA) where: Base-Base interactions energy: -458.942 where: short stacking energy: -210.170 Base-Backbone interact. energy: -1.667 local terms energy: -221.180176 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -54.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -626.155951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.155951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.155951 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -175.218 Base-Backbone interact. energy: -1.743 local terms energy: -211.405426 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -30.258 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: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -575.182163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.182163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182163 (E_RNA) where: Base-Base interactions energy: -357.722 where: short stacking energy: -170.988 Base-Backbone interact. energy: -1.015 local terms energy: -216.444732 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -549.096627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096627 (E_RNA) where: Base-Base interactions energy: -362.753 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.847 local terms energy: -185.495939 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -374.697479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.697479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.697479 (E_RNA) where: Base-Base interactions energy: -208.569 where: short stacking energy: -128.331 Base-Backbone interact. energy: -0.376 local terms energy: -165.752852 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -309.533195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.533195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.533195 (E_RNA) where: Base-Base interactions energy: -159.534 where: short stacking energy: -89.085 Base-Backbone interact. energy: -0.132 local terms energy: -149.866783 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -272.290763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.290763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.290763 (E_RNA) where: Base-Base interactions energy: -128.605 where: short stacking energy: -59.773 Base-Backbone interact. energy: -1.154 local terms energy: -142.531243 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -277.968961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.968961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.968961 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -89.560 Base-Backbone interact. energy: -0.617 local terms energy: -127.955915 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -7.454 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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -192.647293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.647293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.647293 (E_RNA) where: Base-Base interactions energy: -81.567 where: short stacking energy: -66.899 Base-Backbone interact. energy: 3.217 local terms energy: -114.297222 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: 6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -724.603223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.603223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.603223 (E_RNA) where: Base-Base interactions energy: -485.082 where: short stacking energy: -210.852 Base-Backbone interact. energy: -1.404 local terms energy: -238.116715 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -695.117086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.117086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.117086 (E_RNA) where: Base-Base interactions energy: -471.196 where: short stacking energy: -206.771 Base-Backbone interact. energy: -0.553 local terms energy: -223.367967 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -621.750241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.750241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.750241 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -190.437 Base-Backbone interact. energy: 1.011 local terms energy: -200.562482 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -585.875644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875644 (E_RNA) where: Base-Base interactions energy: -374.441 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.878 local terms energy: -210.557237 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -544.874510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874510 (E_RNA) where: Base-Base interactions energy: -353.084 where: short stacking energy: -144.568 Base-Backbone interact. energy: -2.125 local terms energy: -189.666285 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -31.307 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -365.632093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.632093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.632093 (E_RNA) where: Base-Base interactions energy: -198.251 where: short stacking energy: -124.347 Base-Backbone interact. energy: 1.992 local terms energy: -169.372937 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -405.653777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.653777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.653777 (E_RNA) where: Base-Base interactions energy: -228.059 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.439 local terms energy: -177.155856 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -300.481027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.481027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.481027 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -87.551 Base-Backbone interact. energy: -2.574 local terms energy: -147.406038 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -212.928041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.928041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.928041 (E_RNA) where: Base-Base interactions energy: -79.649 where: short stacking energy: -51.909 Base-Backbone interact. energy: 1.276 local terms energy: -134.555052 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: 8.513 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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -194.605460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.605460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.605460 (E_RNA) where: Base-Base interactions energy: -66.276 where: short stacking energy: -58.829 Base-Backbone interact. energy: 0.032 local terms energy: -128.361419 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -700.573968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.573968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.573968 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -209.657 Base-Backbone interact. energy: -0.775 local terms energy: -224.642808 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -52.895 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: 54 Temperature: 0.950000 Total energy: -702.145186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.145186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.145186 (E_RNA) where: Base-Base interactions energy: -464.579 where: short stacking energy: -204.730 Base-Backbone interact. energy: -0.776 local terms energy: -236.789644 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -592.551456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551456 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.583 local terms energy: -209.719379 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -579.874966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874966 (E_RNA) where: Base-Base interactions energy: -358.025 where: short stacking energy: -177.445 Base-Backbone interact. energy: -0.582 local terms energy: -221.268483 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -573.212491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212491 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.486 local terms energy: -204.812409 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -46.060 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -410.012375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.012375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.012375 (E_RNA) where: Base-Base interactions energy: -220.619 where: short stacking energy: -134.162 Base-Backbone interact. energy: -1.082 local terms energy: -188.310827 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -387.533904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.533904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.533904 (E_RNA) where: Base-Base interactions energy: -225.459 where: short stacking energy: -121.602 Base-Backbone interact. energy: 5.213 local terms energy: -167.288571 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -292.894412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.894412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.894412 (E_RNA) where: Base-Base interactions energy: -147.673 where: short stacking energy: -95.652 Base-Backbone interact. energy: 4.029 local terms energy: -149.250146 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -219.268850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.268850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.268850 (E_RNA) where: Base-Base interactions energy: -79.382 where: short stacking energy: -57.018 Base-Backbone interact. energy: -0.780 local terms energy: -139.107677 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: 1.110 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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -250.327675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.327675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.327675 (E_RNA) where: Base-Base interactions energy: -108.213 where: short stacking energy: -70.897 Base-Backbone interact. energy: -0.693 local terms energy: -141.421965 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -706.379201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.379201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.379201 (E_RNA) where: Base-Base interactions energy: -473.831 where: short stacking energy: -209.915 Base-Backbone interact. energy: -1.353 local terms energy: -231.195025 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -688.960529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.960529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.960529 (E_RNA) where: Base-Base interactions energy: -475.076 where: short stacking energy: -219.412 Base-Backbone interact. energy: -1.137 local terms energy: -212.747620 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -621.969061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.969061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.969061 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -184.255 Base-Backbone interact. energy: 0.732 local terms energy: -214.269151 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -581.521033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.521033 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -164.595 Base-Backbone interact. energy: -1.013 local terms energy: -208.698332 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -559.685542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.685542 (E_RNA) where: Base-Base interactions energy: -356.755 where: short stacking energy: -180.630 Base-Backbone interact. energy: -0.088 local terms energy: -202.842233 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -45.350 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -428.468947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.468947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.468947 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -142.481 Base-Backbone interact. energy: 1.360 local terms energy: -190.133733 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -388.898872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.898872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.898872 (E_RNA) where: Base-Base interactions energy: -210.133 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.163 local terms energy: -178.602931 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -37.046 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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -303.835716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.835716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.835716 (E_RNA) where: Base-Base interactions energy: -161.062 where: short stacking energy: -83.924 Base-Backbone interact. energy: 0.825 local terms energy: -143.598762 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -11.664 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -221.750789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.750789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.750789 (E_RNA) where: Base-Base interactions energy: -85.102 where: short stacking energy: -72.744 Base-Backbone interact. energy: -0.341 local terms energy: -136.307583 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -261.566261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.566261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.566261 (E_RNA) where: Base-Base interactions energy: -118.951 where: short stacking energy: -87.465 Base-Backbone interact. energy: -0.959 local terms energy: -141.655843 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -703.732164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.732164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.732164 (E_RNA) where: Base-Base interactions energy: -473.944 where: short stacking energy: -207.715 Base-Backbone interact. energy: -0.376 local terms energy: -229.412568 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -670.702803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.702803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.702803 (E_RNA) where: Base-Base interactions energy: -454.146 where: short stacking energy: -196.328 Base-Backbone interact. energy: -0.217 local terms energy: -216.340077 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -644.292111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.292111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.292111 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -195.681 Base-Backbone interact. energy: -0.125 local terms energy: -224.639693 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -550.655000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.655000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.655000 (E_RNA) where: Base-Base interactions energy: -342.749 where: short stacking energy: -175.172 Base-Backbone interact. energy: -0.401 local terms energy: -207.505148 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -44.298 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: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -537.843449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.843449 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.884 local terms energy: -174.530177 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -393.290544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.290544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.290544 (E_RNA) where: Base-Base interactions energy: -228.558 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.469 local terms energy: -164.263848 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -19.070 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: 56 Temperature: 1.200000 Total energy: -394.483729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.483729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.483729 (E_RNA) where: Base-Base interactions energy: -215.687 where: short stacking energy: -121.241 Base-Backbone interact. energy: 2.249 local terms energy: -181.045036 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -272.614037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.614037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.614037 (E_RNA) where: Base-Base interactions energy: -134.182 where: short stacking energy: -60.312 Base-Backbone interact. energy: 0.199 local terms energy: -138.631479 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -0.690 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -218.998374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.998374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.998374 (E_RNA) where: Base-Base interactions energy: -104.037 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.420 local terms energy: -114.541359 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: 12.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -180.420531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.420531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.420531 (E_RNA) where: Base-Base interactions energy: -62.318 where: short stacking energy: -58.319 Base-Backbone interact. energy: 1.063 local terms energy: -119.165445 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: 0.366 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: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -710.124250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.124250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.124250 (E_RNA) where: Base-Base interactions energy: -475.613 where: short stacking energy: -212.381 Base-Backbone interact. energy: -0.504 local terms energy: -234.007738 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -666.776797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.776797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.776797 (E_RNA) where: Base-Base interactions energy: -443.854 where: short stacking energy: -203.742 Base-Backbone interact. energy: 0.775 local terms energy: -223.698077 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -660.765383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.765383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.765383 (E_RNA) where: Base-Base interactions energy: -446.955 where: short stacking energy: -176.411 Base-Backbone interact. energy: -0.634 local terms energy: -213.176347 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -567.942540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.942540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.942540 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.493 local terms energy: -195.173743 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -42.070 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -517.284439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.284439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.284439 (E_RNA) where: Base-Base interactions energy: -320.411 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.446 local terms energy: -196.427919 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -435.496215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.496215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.496215 (E_RNA) where: Base-Base interactions energy: -241.648 where: short stacking energy: -141.423 Base-Backbone interact. energy: 1.084 local terms energy: -194.932351 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -335.699242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.699242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.699242 (E_RNA) where: Base-Base interactions energy: -186.374 where: short stacking energy: -110.051 Base-Backbone interact. energy: 0.521 local terms energy: -149.846515 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -251.558363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.558363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.558363 (E_RNA) where: Base-Base interactions energy: -108.226 where: short stacking energy: -92.642 Base-Backbone interact. energy: 0.388 local terms energy: -143.719750 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -258.627787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.627787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.627787 (E_RNA) where: Base-Base interactions energy: -129.273 where: short stacking energy: -74.113 Base-Backbone interact. energy: 2.182 local terms energy: -131.537318 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: 3.790 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: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -202.958974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.958974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.958974 (E_RNA) where: Base-Base interactions energy: -71.420 where: short stacking energy: -48.019 Base-Backbone interact. energy: -0.151 local terms energy: -131.388156 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: 2.681 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -699.389398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.389398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.389398 (E_RNA) where: Base-Base interactions energy: -466.757 where: short stacking energy: -213.938 Base-Backbone interact. energy: -0.449 local terms energy: -232.182668 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -63.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -649.607324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.607324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.607324 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -200.754 Base-Backbone interact. energy: -0.299 local terms energy: -220.800986 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -53.768 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -666.953376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.953376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.953376 (E_RNA) where: Base-Base interactions energy: -456.470 where: short stacking energy: -205.902 Base-Backbone interact. energy: -0.065 local terms energy: -210.417714 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -567.699326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699326 (E_RNA) where: Base-Base interactions energy: -359.894 where: short stacking energy: -173.321 Base-Backbone interact. energy: 2.420 local terms energy: -210.226122 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -486.395304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.395304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395304 (E_RNA) where: Base-Base interactions energy: -309.978 where: short stacking energy: -137.462 Base-Backbone interact. energy: 2.341 local terms energy: -178.758501 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -28.650 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -401.207173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.207173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.207173 (E_RNA) where: Base-Base interactions energy: -230.529 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.564 local terms energy: -170.114333 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -255.671913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.671913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.671913 (E_RNA) where: Base-Base interactions energy: -103.485 where: short stacking energy: -68.805 Base-Backbone interact. energy: -0.757 local terms energy: -151.429555 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -2.802 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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -329.161763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.161763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.161763 (E_RNA) where: Base-Base interactions energy: -172.909 where: short stacking energy: -116.833 Base-Backbone interact. energy: -1.460 local terms energy: -154.792577 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -219.132699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.132699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.132699 (E_RNA) where: Base-Base interactions energy: -70.960 where: short stacking energy: -66.160 Base-Backbone interact. energy: 0.319 local terms energy: -148.491685 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -239.223695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.223695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.223695 (E_RNA) where: Base-Base interactions energy: -117.458 where: short stacking energy: -65.617 Base-Backbone interact. energy: -0.674 local terms energy: -121.091598 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: 1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -715.294257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.294257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.294257 (E_RNA) where: Base-Base interactions energy: -471.725 where: short stacking energy: -224.762 Base-Backbone interact. energy: -0.653 local terms energy: -242.915656 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -63.397 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -689.521355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.521355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.521355 (E_RNA) where: Base-Base interactions energy: -478.375 where: short stacking energy: -197.929 Base-Backbone interact. energy: -0.924 local terms energy: -210.223166 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.195 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -630.883434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.883434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.883434 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -194.226 Base-Backbone interact. energy: 1.045 local terms energy: -205.262459 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -59.305 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -523.731138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.731138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.731138 (E_RNA) where: Base-Base interactions energy: -324.706 where: short stacking energy: -164.998 Base-Backbone interact. energy: 0.360 local terms energy: -199.385589 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -522.867432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.867432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.867432 (E_RNA) where: Base-Base interactions energy: -317.580 where: short stacking energy: -149.770 Base-Backbone interact. energy: 1.682 local terms energy: -206.969847 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -39.364 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: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -405.889762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.889762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.889762 (E_RNA) where: Base-Base interactions energy: -231.354 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.311 local terms energy: -174.224293 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -252.429469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.429469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.429469 (E_RNA) where: Base-Base interactions energy: -102.998 where: short stacking energy: -83.171 Base-Backbone interact. energy: -1.117 local terms energy: -148.314520 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -5.773 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -308.908533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.908533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.908533 (E_RNA) where: Base-Base interactions energy: -151.434 where: short stacking energy: -96.234 Base-Backbone interact. energy: 0.235 local terms energy: -157.709271 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -15.305 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -210.304195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.304195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.304195 (E_RNA) where: Base-Base interactions energy: -94.930 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.703 local terms energy: -114.671502 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: 10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -257.954505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.954505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.954505 (E_RNA) where: Base-Base interactions energy: -120.598 where: short stacking energy: -81.319 Base-Backbone interact. energy: -0.093 local terms energy: -137.262913 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: 4.588 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -735.849243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.849243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.849243 (E_RNA) where: Base-Base interactions energy: -504.760 where: short stacking energy: -228.449 Base-Backbone interact. energy: -0.177 local terms energy: -230.912044 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -64.208 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -690.979584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.979584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.979584 (E_RNA) where: Base-Base interactions energy: -481.896 where: short stacking energy: -213.876 Base-Backbone interact. energy: -0.917 local terms energy: -208.166516 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -641.084023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.084023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.084023 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -189.651 Base-Backbone interact. energy: -0.252 local terms energy: -211.901845 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -548.513564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.513564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.513564 (E_RNA) where: Base-Base interactions energy: -358.391 where: short stacking energy: -168.956 Base-Backbone interact. energy: 0.139 local terms energy: -190.261240 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -554.454038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454038 (E_RNA) where: Base-Base interactions energy: -361.949 where: short stacking energy: -177.337 Base-Backbone interact. energy: -2.653 local terms energy: -189.852648 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -44.584 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -374.193641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.193641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.193641 (E_RNA) where: Base-Base interactions energy: -197.242 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.932 local terms energy: -176.019533 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -324.945430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.945430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.945430 (E_RNA) where: Base-Base interactions energy: -167.106 where: short stacking energy: -129.543 Base-Backbone interact. energy: 0.191 local terms energy: -158.030310 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -231.724837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.724837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.724837 (E_RNA) where: Base-Base interactions energy: -101.168 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.190 local terms energy: -130.367321 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: 5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -238.949285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.949285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.949285 (E_RNA) where: Base-Base interactions energy: -90.775 where: short stacking energy: -59.256 Base-Backbone interact. energy: -1.026 local terms energy: -147.147525 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -191.497035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.497035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.497035 (E_RNA) where: Base-Base interactions energy: -59.476 where: short stacking energy: -58.216 Base-Backbone interact. energy: -1.600 local terms energy: -130.420637 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -8.101 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: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -709.748758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.748758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.748758 (E_RNA) where: Base-Base interactions energy: -484.696 where: short stacking energy: -205.214 Base-Backbone interact. energy: -1.755 local terms energy: -223.297754 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -53.541 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -697.050446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.050446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.050446 (E_RNA) where: Base-Base interactions energy: -474.024 where: short stacking energy: -220.226 Base-Backbone interact. energy: -0.351 local terms energy: -222.675960 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -644.888095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.888095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.888095 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -201.568 Base-Backbone interact. energy: -0.439 local terms energy: -220.168224 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -59.283 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -591.627399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627399 (E_RNA) where: Base-Base interactions energy: -380.766 where: short stacking energy: -185.511 Base-Backbone interact. energy: -0.689 local terms energy: -210.171938 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -521.519910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.519910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.519910 (E_RNA) where: Base-Base interactions energy: -329.777 where: short stacking energy: -165.385 Base-Backbone interact. energy: -1.575 local terms energy: -190.168509 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -404.699751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.699751 (E_RNA) where: Base-Base interactions energy: -239.203 where: short stacking energy: -124.832 Base-Backbone interact. energy: 0.367 local terms energy: -165.864091 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -393.430047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.430047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430047 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -118.636 Base-Backbone interact. energy: -0.667 local terms energy: -152.855824 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -242.185551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.185551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.185551 (E_RNA) where: Base-Base interactions energy: -95.892 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.989 local terms energy: -145.304825 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -245.466534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.466534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.466534 (E_RNA) where: Base-Base interactions energy: -106.232 where: short stacking energy: -52.694 Base-Backbone interact. energy: -0.592 local terms energy: -138.642755 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: 0.678 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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -189.200684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.200684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.200684 (E_RNA) where: Base-Base interactions energy: -61.120 where: short stacking energy: -51.450 Base-Backbone interact. energy: 0.867 local terms energy: -128.946894 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: 6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -725.608092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.608092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.608092 (E_RNA) where: Base-Base interactions energy: -482.957 where: short stacking energy: -217.992 Base-Backbone interact. energy: -2.268 local terms energy: -240.383840 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -30.079 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: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -695.168039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.168039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.168039 (E_RNA) where: Base-Base interactions energy: -473.798 where: short stacking energy: -200.574 Base-Backbone interact. energy: -1.905 local terms energy: -219.465276 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -51.512 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -638.617184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.617184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.617184 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -190.291 Base-Backbone interact. energy: -1.478 local terms energy: -216.289958 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -578.737099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.737099 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -189.355 Base-Backbone interact. energy: -1.650 local terms energy: -205.858128 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -44.456 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -516.405611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.405611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.405611 (E_RNA) where: Base-Base interactions energy: -323.549 where: short stacking energy: -141.705 Base-Backbone interact. energy: -1.206 local terms energy: -191.650924 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -22.887 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -418.848356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.848356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.848356 (E_RNA) where: Base-Base interactions energy: -249.611 where: short stacking energy: -132.439 Base-Backbone interact. energy: -0.534 local terms energy: -168.703704 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -21.636 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -409.777878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.777878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.777878 (E_RNA) where: Base-Base interactions energy: -240.804 where: short stacking energy: -109.482 Base-Backbone interact. energy: -1.902 local terms energy: -167.072463 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -226.971032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.971032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.971032 (E_RNA) where: Base-Base interactions energy: -70.155 where: short stacking energy: -68.544 Base-Backbone interact. energy: -0.502 local terms energy: -156.313680 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -197.492265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.492265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.492265 (E_RNA) where: Base-Base interactions energy: -70.982 where: short stacking energy: -56.145 Base-Backbone interact. energy: -0.736 local terms energy: -125.774299 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: 1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -208.212102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.212102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.212102 (E_RNA) where: Base-Base interactions energy: -76.792 where: short stacking energy: -70.845 Base-Backbone interact. energy: 1.140 local terms energy: -132.560894 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -736.411378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.411378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.411378 (E_RNA) where: Base-Base interactions energy: -498.934 where: short stacking energy: -225.931 Base-Backbone interact. energy: -1.116 local terms energy: -236.361229 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -67.436 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -689.134614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.134614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.134614 (E_RNA) where: Base-Base interactions energy: -476.827 where: short stacking energy: -192.479 Base-Backbone interact. energy: 0.514 local terms energy: -212.821517 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -663.034085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.034085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.034085 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -189.664 Base-Backbone interact. energy: -0.921 local terms energy: -219.915008 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -590.379357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379357 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -169.024 Base-Backbone interact. energy: -1.200 local terms energy: -216.945282 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -500.258934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.258934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.258934 (E_RNA) where: Base-Base interactions energy: -324.267 where: short stacking energy: -143.764 Base-Backbone interact. energy: 4.902 local terms energy: -180.894145 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -437.534590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.534590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.534590 (E_RNA) where: Base-Base interactions energy: -268.756 where: short stacking energy: -137.432 Base-Backbone interact. energy: -1.214 local terms energy: -167.564149 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -22.452 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: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -371.351629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.351629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.351629 (E_RNA) where: Base-Base interactions energy: -214.925 where: short stacking energy: -115.172 Base-Backbone interact. energy: -0.773 local terms energy: -155.653614 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -235.628085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.628085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.628085 (E_RNA) where: Base-Base interactions energy: -95.564 where: short stacking energy: -78.252 Base-Backbone interact. energy: -1.020 local terms energy: -139.043945 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -1.846 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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -231.136021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.136021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.136021 (E_RNA) where: Base-Base interactions energy: -107.895 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.477 local terms energy: -122.764635 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -206.386376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.386376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.386376 (E_RNA) where: Base-Base interactions energy: -61.387 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.479 local terms energy: -144.520844 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -5.043 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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -745.462906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.462906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.462906 (E_RNA) where: Base-Base interactions energy: -507.286 where: short stacking energy: -232.089 Base-Backbone interact. energy: -0.359 local terms energy: -237.817869 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -686.641330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.641330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.641330 (E_RNA) where: Base-Base interactions energy: -474.138 where: short stacking energy: -196.406 Base-Backbone interact. energy: -1.725 local terms energy: -210.778678 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -637.915448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.915448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.915448 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -191.014 Base-Backbone interact. energy: -1.919 local terms energy: -222.583279 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -47.717 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -612.183953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.183953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.183953 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -193.102 Base-Backbone interact. energy: -0.791 local terms energy: -202.343714 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -512.309362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.309362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.309362 (E_RNA) where: Base-Base interactions energy: -319.342 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.140 local terms energy: -192.826769 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -449.407695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.407695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.407695 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.576 local terms energy: -177.442460 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -363.847863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.847863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.847863 (E_RNA) where: Base-Base interactions energy: -197.852 where: short stacking energy: -103.765 Base-Backbone interact. energy: -1.097 local terms energy: -164.899016 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -19.607 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -247.401715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.401715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.401715 (E_RNA) where: Base-Base interactions energy: -106.030 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.594 local terms energy: -140.778130 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -253.388108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.388108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.388108 (E_RNA) where: Base-Base interactions energy: -104.136 where: short stacking energy: -68.600 Base-Backbone interact. energy: -1.225 local terms energy: -148.027442 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -8.511 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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -189.613576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.613576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.613576 (E_RNA) where: Base-Base interactions energy: -62.979 where: short stacking energy: -56.535 Base-Backbone interact. energy: 2.120 local terms energy: -128.754441 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: 10.332 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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -762.214151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.214151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.214151 (E_RNA) where: Base-Base interactions energy: -525.195 where: short stacking energy: -238.328 Base-Backbone interact. energy: -0.671 local terms energy: -236.347501 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -66.686 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -728.034073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.034073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.034073 (E_RNA) where: Base-Base interactions energy: -500.343 where: short stacking energy: -197.786 Base-Backbone interact. energy: -1.870 local terms energy: -225.821252 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -615.435537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.435537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.435537 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -178.825 Base-Backbone interact. energy: 0.378 local terms energy: -202.442236 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -46.625 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -614.929904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.929904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.929904 (E_RNA) where: Base-Base interactions energy: -386.402 where: short stacking energy: -191.487 Base-Backbone interact. energy: -1.357 local terms energy: -227.171351 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -567.847369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.847369 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -165.300 Base-Backbone interact. energy: 1.126 local terms energy: -191.137652 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -485.537949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.537949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.537949 (E_RNA) where: Base-Base interactions energy: -297.655 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.288 local terms energy: -187.595763 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -43.225 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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -346.497984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.497984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.497984 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -115.840 Base-Backbone interact. energy: -0.466 local terms energy: -160.365617 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -283.457819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.457819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.457819 (E_RNA) where: Base-Base interactions energy: -146.764 where: short stacking energy: -95.076 Base-Backbone interact. energy: -0.928 local terms energy: -135.765429 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -230.753018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.753018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.753018 (E_RNA) where: Base-Base interactions energy: -88.047 where: short stacking energy: -75.877 Base-Backbone interact. energy: 1.427 local terms energy: -144.133122 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.968 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -210.254088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.254088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.254088 (E_RNA) where: Base-Base interactions energy: -63.970 where: short stacking energy: -60.578 Base-Backbone interact. energy: -0.475 local terms energy: -145.809647 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -5.049 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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -760.155438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.155438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.155438 (E_RNA) where: Base-Base interactions energy: -519.643 where: short stacking energy: -221.492 Base-Backbone interact. energy: -0.380 local terms energy: -240.131918 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -63.836 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -704.619695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.619695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.619695 (E_RNA) where: Base-Base interactions energy: -486.637 where: short stacking energy: -190.283 Base-Backbone interact. energy: -2.341 local terms energy: -215.640957 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -627.952329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.952329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.952329 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -188.749 Base-Backbone interact. energy: -2.158 local terms energy: -220.233983 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -592.579479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579479 (E_RNA) where: Base-Base interactions energy: -383.334 where: short stacking energy: -175.575 Base-Backbone interact. energy: -1.204 local terms energy: -208.040707 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -553.417947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417947 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.584 local terms energy: -197.218990 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -38.397 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: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -452.680578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.680578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.680578 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -129.521 Base-Backbone interact. energy: 0.273 local terms energy: -193.465376 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -383.080433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.080433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.080433 (E_RNA) where: Base-Base interactions energy: -213.852 where: short stacking energy: -111.553 Base-Backbone interact. energy: -0.333 local terms energy: -168.894850 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -278.066339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.066339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.066339 (E_RNA) where: Base-Base interactions energy: -140.206 where: short stacking energy: -83.289 Base-Backbone interact. energy: -1.621 local terms energy: -136.239188 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: 0.522 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -221.442879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.442879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.442879 (E_RNA) where: Base-Base interactions energy: -99.166 where: short stacking energy: -79.402 Base-Backbone interact. energy: -1.021 local terms energy: -121.256156 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -9.488 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: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -177.614458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.614458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.614458 (E_RNA) where: Base-Base interactions energy: -65.252 where: short stacking energy: -52.664 Base-Backbone interact. energy: -0.585 local terms energy: -111.777262 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: 16.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -760.424842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.424842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.424842 (E_RNA) where: Base-Base interactions energy: -520.895 where: short stacking energy: -235.361 Base-Backbone interact. energy: -1.800 local terms energy: -237.729550 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -680.875042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.875042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.875042 (E_RNA) where: Base-Base interactions energy: -459.621 where: short stacking energy: -187.699 Base-Backbone interact. energy: 1.288 local terms energy: -222.541916 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -617.462559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.462559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.462559 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -177.408 Base-Backbone interact. energy: -1.540 local terms energy: -206.707154 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -47.944 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -579.355493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355493 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -172.673 Base-Backbone interact. energy: -1.033 local terms energy: -217.361152 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -535.118564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.118564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.118564 (E_RNA) where: Base-Base interactions energy: -336.971 where: short stacking energy: -136.216 Base-Backbone interact. energy: -1.486 local terms energy: -196.661477 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -472.369814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.369814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.369814 (E_RNA) where: Base-Base interactions energy: -276.926 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.917 local terms energy: -194.527675 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -385.667171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.667171 (E_RNA) where: Base-Base interactions energy: -227.376 where: short stacking energy: -122.607 Base-Backbone interact. energy: 0.861 local terms energy: -159.152157 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -230.252769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.252769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.252769 (E_RNA) where: Base-Base interactions energy: -82.175 where: short stacking energy: -76.176 Base-Backbone interact. energy: 0.690 local terms energy: -148.768724 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -307.029918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.029918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.029918 (E_RNA) where: Base-Base interactions energy: -160.025 where: short stacking energy: -97.561 Base-Backbone interact. energy: 1.476 local terms energy: -148.480638 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -17.367 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -212.334735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.334735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.334735 (E_RNA) where: Base-Base interactions energy: -75.399 where: short stacking energy: -66.845 Base-Backbone interact. energy: -0.577 local terms energy: -136.358672 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: 4.335 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: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -769.960731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.960731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.960731 (E_RNA) where: Base-Base interactions energy: -532.064 where: short stacking energy: -233.540 Base-Backbone interact. energy: -0.525 local terms energy: -237.371636 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -67.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -694.516397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.516397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.516397 (E_RNA) where: Base-Base interactions energy: -467.474 where: short stacking energy: -208.991 Base-Backbone interact. energy: -0.598 local terms energy: -226.443603 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -56.791 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -621.262222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.262222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.262222 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -181.351 Base-Backbone interact. energy: 0.257 local terms energy: -210.982224 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -567.082891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082891 (E_RNA) where: Base-Base interactions energy: -363.262 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.431 local terms energy: -203.390432 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -549.739419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.739419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739419 (E_RNA) where: Base-Base interactions energy: -362.936 where: short stacking energy: -167.263 Base-Backbone interact. energy: 1.918 local terms energy: -188.720802 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -400.124737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.124737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.124737 (E_RNA) where: Base-Base interactions energy: -224.442 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.824 local terms energy: -174.858271 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -26.928 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -364.078489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.078489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.078489 (E_RNA) where: Base-Base interactions energy: -211.498 where: short stacking energy: -91.375 Base-Backbone interact. energy: -2.220 local terms energy: -150.360033 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -268.616772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.616772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.616772 (E_RNA) where: Base-Base interactions energy: -125.725 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.219 local terms energy: -142.672880 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -9.820 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -278.349243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.349243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.349243 (E_RNA) where: Base-Base interactions energy: -147.145 where: short stacking energy: -71.573 Base-Backbone interact. energy: 1.650 local terms energy: -132.854429 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.714 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -205.533132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.533132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.533132 (E_RNA) where: Base-Base interactions energy: -70.807 where: short stacking energy: -58.643 Base-Backbone interact. energy: -0.461 local terms energy: -134.264791 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -11.793 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: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -764.553677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.553677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.553677 (E_RNA) where: Base-Base interactions energy: -524.962 where: short stacking energy: -231.142 Base-Backbone interact. energy: -1.236 local terms energy: -238.355506 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -664.467094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.467094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.467094 (E_RNA) where: Base-Base interactions energy: -467.661 where: short stacking energy: -202.111 Base-Backbone interact. energy: -0.809 local terms energy: -195.997108 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -622.441346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.441346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.441346 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -176.911 Base-Backbone interact. energy: -1.561 local terms energy: -226.227353 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -574.991657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991657 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.758 local terms energy: -191.665663 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -552.510414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.510414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.510414 (E_RNA) where: Base-Base interactions energy: -352.270 where: short stacking energy: -171.701 Base-Backbone interact. energy: -1.255 local terms energy: -198.985669 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -360.788210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.788210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.788210 (E_RNA) where: Base-Base interactions energy: -213.766 where: short stacking energy: -123.247 Base-Backbone interact. energy: 1.096 local terms energy: -148.117908 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -30.108 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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -360.300480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.300480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.300480 (E_RNA) where: Base-Base interactions energy: -207.255 where: short stacking energy: -84.928 Base-Backbone interact. energy: 1.775 local terms energy: -154.820508 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -13.320 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -313.291122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.291122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.291122 (E_RNA) where: Base-Base interactions energy: -152.207 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.747 local terms energy: -160.337499 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -264.036340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.036340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.036340 (E_RNA) where: Base-Base interactions energy: -118.973 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.518 local terms energy: -144.545138 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -9.670 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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -190.659653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.659653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.659653 (E_RNA) where: Base-Base interactions energy: -79.600 where: short stacking energy: -72.360 Base-Backbone interact. energy: 0.023 local terms energy: -111.083217 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -1.957 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: 70 Temperature: 0.900000 Total energy: -761.636355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.636355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.636355 (E_RNA) where: Base-Base interactions energy: -526.005 where: short stacking energy: -231.993 Base-Backbone interact. energy: -0.480 local terms energy: -235.151795 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -665.739421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.739421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.739421 (E_RNA) where: Base-Base interactions energy: -457.191 where: short stacking energy: -190.406 Base-Backbone interact. energy: -0.743 local terms energy: -207.805581 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -596.519044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519044 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -182.359 Base-Backbone interact. energy: -1.708 local terms energy: -208.154659 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -593.897436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.897436 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -176.625 Base-Backbone interact. energy: 1.380 local terms energy: -202.397360 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -573.568292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.568292 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.401 local terms energy: -201.416411 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -377.145246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.145246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.145246 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -131.731 Base-Backbone interact. energy: -1.211 local terms energy: -170.562376 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -390.721347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.721347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.721347 (E_RNA) where: Base-Base interactions energy: -228.823 where: short stacking energy: -125.688 Base-Backbone interact. energy: -0.813 local terms energy: -161.085718 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -270.999936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.999936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.999936 (E_RNA) where: Base-Base interactions energy: -130.476 where: short stacking energy: -63.400 Base-Backbone interact. energy: -1.697 local terms energy: -138.827624 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: 7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -280.177203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.177203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.177203 (E_RNA) where: Base-Base interactions energy: -142.400 where: short stacking energy: -85.180 Base-Backbone interact. energy: 1.045 local terms energy: -138.822524 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -19.746 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -230.414353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.414353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.414353 (E_RNA) where: Base-Base interactions energy: -104.681 where: short stacking energy: -71.851 Base-Backbone interact. energy: 3.291 local terms energy: -129.023925 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -752.901215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.901215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.901215 (E_RNA) where: Base-Base interactions energy: -499.145 where: short stacking energy: -229.546 Base-Backbone interact. energy: -0.741 local terms energy: -253.015607 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -672.740284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.740284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.740284 (E_RNA) where: Base-Base interactions energy: -450.690 where: short stacking energy: -189.114 Base-Backbone interact. energy: -0.837 local terms energy: -221.212670 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.325 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -626.340285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.340285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.340285 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -207.835 Base-Backbone interact. energy: -0.169 local terms energy: -201.100971 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -605.444394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.444394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444394 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -170.202 Base-Backbone interact. energy: -1.323 local terms energy: -211.760615 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -550.574698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.574698 (E_RNA) where: Base-Base interactions energy: -354.455 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.929 local terms energy: -195.191315 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -40.745 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -383.831755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.831755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.831755 (E_RNA) where: Base-Base interactions energy: -202.240 where: short stacking energy: -111.052 Base-Backbone interact. energy: -0.841 local terms energy: -180.750305 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -352.550291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.550291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.550291 (E_RNA) where: Base-Base interactions energy: -203.704 where: short stacking energy: -104.410 Base-Backbone interact. energy: -0.571 local terms energy: -148.275257 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -296.003257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.003257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.003257 (E_RNA) where: Base-Base interactions energy: -158.114 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.988 local terms energy: -136.901488 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -17.170 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -271.974791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.974791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.974791 (E_RNA) where: Base-Base interactions energy: -120.215 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.044 local terms energy: -151.715489 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -213.221940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.221940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.221940 (E_RNA) where: Base-Base interactions energy: -97.728 where: short stacking energy: -57.201 Base-Backbone interact. energy: 0.976 local terms energy: -116.469748 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -764.618480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.618480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.618480 (E_RNA) where: Base-Base interactions energy: -517.617 where: short stacking energy: -228.735 Base-Backbone interact. energy: 0.060 local terms energy: -247.061095 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -668.200235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.200235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.200235 (E_RNA) where: Base-Base interactions energy: -458.702 where: short stacking energy: -185.886 Base-Backbone interact. energy: 2.258 local terms energy: -211.756750 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -635.265018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.265018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.265018 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -197.828 Base-Backbone interact. energy: -0.830 local terms energy: -217.612737 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -595.346811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.346811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346811 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -167.607 Base-Backbone interact. energy: -1.289 local terms energy: -201.843037 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -42.013 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: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -562.383340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.383340 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.413 local terms energy: -179.003322 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -382.170192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.170192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.170192 (E_RNA) where: Base-Base interactions energy: -215.635 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.744 local terms energy: -165.791359 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -404.861610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.861610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.861610 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -121.035 Base-Backbone interact. energy: -0.957 local terms energy: -178.829993 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -346.600535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.600535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.600535 (E_RNA) where: Base-Base interactions energy: -178.485 where: short stacking energy: -107.254 Base-Backbone interact. energy: 2.286 local terms energy: -170.401706 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -236.256650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.256650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.256650 (E_RNA) where: Base-Base interactions energy: -92.679 where: short stacking energy: -67.238 Base-Backbone interact. energy: 0.003 local terms energy: -143.580662 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: 4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -210.181911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.181911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.181911 (E_RNA) where: Base-Base interactions energy: -72.894 where: short stacking energy: -69.520 Base-Backbone interact. energy: -0.417 local terms energy: -136.871091 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: 5.180 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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -777.262689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.262689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.262689 (E_RNA) where: Base-Base interactions energy: -537.661 where: short stacking energy: -234.828 Base-Backbone interact. energy: -0.823 local terms energy: -238.778819 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -665.374443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.374443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.374443 (E_RNA) where: Base-Base interactions energy: -445.407 where: short stacking energy: -193.625 Base-Backbone interact. energy: -2.700 local terms energy: -217.267939 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -636.911130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.911130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.911130 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -189.774 Base-Backbone interact. energy: -1.004 local terms energy: -212.554188 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -49.490 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -567.868642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.868642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.868642 (E_RNA) where: Base-Base interactions energy: -357.284 where: short stacking energy: -162.264 Base-Backbone interact. energy: -1.487 local terms energy: -209.097483 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -576.274948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274948 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -179.486 Base-Backbone interact. energy: -1.302 local terms energy: -185.310277 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -39.485 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -388.386230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.386230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.386230 (E_RNA) where: Base-Base interactions energy: -209.644 where: short stacking energy: -128.355 Base-Backbone interact. energy: 0.535 local terms energy: -179.276912 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -30.969 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -368.911372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.911372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.911372 (E_RNA) where: Base-Base interactions energy: -204.259 where: short stacking energy: -119.917 Base-Backbone interact. energy: 0.404 local terms energy: -165.056275 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -356.775402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.775402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.775402 (E_RNA) where: Base-Base interactions energy: -207.236 where: short stacking energy: -102.702 Base-Backbone interact. energy: -0.528 local terms energy: -149.011647 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -16.258 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -228.784336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.784336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.784336 (E_RNA) where: Base-Base interactions energy: -112.027 where: short stacking energy: -65.511 Base-Backbone interact. energy: 0.255 local terms energy: -117.013025 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: 11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -205.349097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.349097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.349097 (E_RNA) where: Base-Base interactions energy: -75.892 where: short stacking energy: -57.296 Base-Backbone interact. energy: -0.733 local terms energy: -128.723869 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -780.376518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.376518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.376518 (E_RNA) where: Base-Base interactions energy: -535.611 where: short stacking energy: -245.228 Base-Backbone interact. energy: 0.042 local terms energy: -244.806657 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -678.455188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.455188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.455188 (E_RNA) where: Base-Base interactions energy: -469.571 where: short stacking energy: -199.040 Base-Backbone interact. energy: -1.222 local terms energy: -207.662037 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -623.277016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.277016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.277016 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -178.284 Base-Backbone interact. energy: -0.223 local terms energy: -214.549198 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -49.670 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -582.552954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552954 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -177.727 Base-Backbone interact. energy: -0.569 local terms energy: -205.658221 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -569.063989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063989 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.329 local terms energy: -181.738688 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -417.765290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.765290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.765290 (E_RNA) where: Base-Base interactions energy: -246.593 where: short stacking energy: -133.497 Base-Backbone interact. energy: -0.592 local terms energy: -170.580164 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -386.136955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.136955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.136955 (E_RNA) where: Base-Base interactions energy: -206.226 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.107 local terms energy: -179.804030 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -374.578964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.578964 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -117.435 Base-Backbone interact. energy: -0.507 local terms energy: -159.171981 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -245.775358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.775358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.775358 (E_RNA) where: Base-Base interactions energy: -108.507 where: short stacking energy: -71.790 Base-Backbone interact. energy: -0.185 local terms energy: -137.083039 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: 5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -204.034919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.034919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.034919 (E_RNA) where: Base-Base interactions energy: -67.813 where: short stacking energy: -66.664 Base-Backbone interact. energy: 0.368 local terms energy: -136.589365 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -0.049 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -761.592492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.592492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.592492 (E_RNA) where: Base-Base interactions energy: -521.691 where: short stacking energy: -241.793 Base-Backbone interact. energy: 1.938 local terms energy: -241.839961 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -671.409196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.409196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.409196 (E_RNA) where: Base-Base interactions energy: -463.919 where: short stacking energy: -179.277 Base-Backbone interact. energy: -0.598 local terms energy: -206.892866 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -49.810 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: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -618.577106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.577106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.577106 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -187.510 Base-Backbone interact. energy: -0.263 local terms energy: -216.754148 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -54.023 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -581.961117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961117 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -179.661 Base-Backbone interact. energy: -0.235 local terms energy: -197.777822 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -577.645660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.645660 (E_RNA) where: Base-Base interactions energy: -387.862 where: short stacking energy: -167.696 Base-Backbone interact. energy: -1.974 local terms energy: -187.810074 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -372.426009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.426009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.426009 (E_RNA) where: Base-Base interactions energy: -191.421 where: short stacking energy: -113.963 Base-Backbone interact. energy: -0.308 local terms energy: -180.697773 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -373.463473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.463473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.463473 (E_RNA) where: Base-Base interactions energy: -202.813 where: short stacking energy: -92.872 Base-Backbone interact. energy: 1.218 local terms energy: -171.868627 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -406.290599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.290599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.290599 (E_RNA) where: Base-Base interactions energy: -231.008 where: short stacking energy: -128.639 Base-Backbone interact. energy: -1.238 local terms energy: -174.044346 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -215.361339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.361339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.361339 (E_RNA) where: Base-Base interactions energy: -75.506 where: short stacking energy: -68.306 Base-Backbone interact. energy: -0.523 local terms energy: -139.332357 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -200.894983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.894983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.894983 (E_RNA) where: Base-Base interactions energy: -59.660 where: short stacking energy: -53.983 Base-Backbone interact. energy: -0.641 local terms energy: -140.594022 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -11.226 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: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -770.163381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.163381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.163381 (E_RNA) where: Base-Base interactions energy: -524.025 where: short stacking energy: -238.958 Base-Backbone interact. energy: -1.253 local terms energy: -244.884908 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -705.440106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.440106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.440106 (E_RNA) where: Base-Base interactions energy: -489.623 where: short stacking energy: -208.029 Base-Backbone interact. energy: -0.756 local terms energy: -215.061350 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -59.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -619.181609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.181609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.181609 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -186.906 Base-Backbone interact. energy: -0.501 local terms energy: -215.109098 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -589.779318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779318 (E_RNA) where: Base-Base interactions energy: -387.603 where: short stacking energy: -151.119 Base-Backbone interact. energy: -1.563 local terms energy: -200.613733 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -579.368220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368220 (E_RNA) where: Base-Base interactions energy: -375.941 where: short stacking energy: -156.162 Base-Backbone interact. energy: -3.844 local terms energy: -199.582624 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -403.349155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.349155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.349155 (E_RNA) where: Base-Base interactions energy: -219.594 where: short stacking energy: -146.086 Base-Backbone interact. energy: -1.625 local terms energy: -182.130414 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -39.718 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -431.911217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.911217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.911217 (E_RNA) where: Base-Base interactions energy: -253.709 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.222 local terms energy: -177.980901 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -385.936376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.936376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.936376 (E_RNA) where: Base-Base interactions energy: -238.700 where: short stacking energy: -103.890 Base-Backbone interact. energy: -1.316 local terms energy: -145.920483 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -206.756170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.756170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.756170 (E_RNA) where: Base-Base interactions energy: -84.560 where: short stacking energy: -70.486 Base-Backbone interact. energy: 1.089 local terms energy: -123.285418 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -1.346 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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -190.299519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.299519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.299519 (E_RNA) where: Base-Base interactions energy: -61.241 where: short stacking energy: -53.417 Base-Backbone interact. energy: -0.644 local terms energy: -128.414659 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -7.430 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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -773.228952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.228952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.228952 (E_RNA) where: Base-Base interactions energy: -536.101 where: short stacking energy: -238.093 Base-Backbone interact. energy: -0.029 local terms energy: -237.098829 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -711.083173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.083173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.083173 (E_RNA) where: Base-Base interactions energy: -485.354 where: short stacking energy: -215.334 Base-Backbone interact. energy: -1.061 local terms energy: -224.668060 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -620.570138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.570138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.570138 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -197.452 Base-Backbone interact. energy: -0.189 local terms energy: -207.325195 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -603.651060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.651060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651060 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -164.947 Base-Backbone interact. energy: 2.979 local terms energy: -210.985188 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -41.960 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -587.014691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.014691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014691 (E_RNA) where: Base-Base interactions energy: -384.762 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.294 local terms energy: -201.958085 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -436.765584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.765584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.765584 (E_RNA) where: Base-Base interactions energy: -247.587 where: short stacking energy: -139.811 Base-Backbone interact. energy: 0.218 local terms energy: -189.396624 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -35.308 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -370.841042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.841042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.841042 (E_RNA) where: Base-Base interactions energy: -202.185 where: short stacking energy: -129.287 Base-Backbone interact. energy: 0.280 local terms energy: -168.936115 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -377.358773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.358773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.358773 (E_RNA) where: Base-Base interactions energy: -226.321 where: short stacking energy: -93.098 Base-Backbone interact. energy: -1.479 local terms energy: -149.558359 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -30.172 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: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -239.481338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.481338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.481338 (E_RNA) where: Base-Base interactions energy: -112.197 where: short stacking energy: -73.321 Base-Backbone interact. energy: -1.264 local terms energy: -126.020456 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -196.463666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.463666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.463666 (E_RNA) where: Base-Base interactions energy: -69.428 where: short stacking energy: -63.588 Base-Backbone interact. energy: 3.915 local terms energy: -130.951492 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: 5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -766.696881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.696881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.696881 (E_RNA) where: Base-Base interactions energy: -534.243 where: short stacking energy: -232.678 Base-Backbone interact. energy: -0.463 local terms energy: -231.991148 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -700.779127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.779127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.779127 (E_RNA) where: Base-Base interactions energy: -496.651 where: short stacking energy: -208.764 Base-Backbone interact. energy: 0.254 local terms energy: -204.382616 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -619.111058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.111058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.111058 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -176.022 Base-Backbone interact. energy: 1.914 local terms energy: -212.715104 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -590.440004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440004 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -178.731 Base-Backbone interact. energy: -0.207 local terms energy: -206.632204 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -602.606325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.606325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606325 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -180.964 Base-Backbone interact. energy: 3.253 local terms energy: -191.387553 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -444.789996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.789996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.789996 (E_RNA) where: Base-Base interactions energy: -259.451 where: short stacking energy: -145.558 Base-Backbone interact. energy: 0.290 local terms energy: -185.628053 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -372.341777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.341777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.341777 (E_RNA) where: Base-Base interactions energy: -206.793 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.375 local terms energy: -165.173552 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -308.271133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.271133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.271133 (E_RNA) where: Base-Base interactions energy: -156.132 where: short stacking energy: -93.320 Base-Backbone interact. energy: -1.023 local terms energy: -151.116737 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -11.282 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -225.565978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.565978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.565978 (E_RNA) where: Base-Base interactions energy: -81.450 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.585 local terms energy: -143.531350 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -199.163064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.163064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.163064 (E_RNA) where: Base-Base interactions energy: -88.468 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.461 local terms energy: -110.234401 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -777.772330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.772330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.772330 (E_RNA) where: Base-Base interactions energy: -530.704 where: short stacking energy: -242.939 Base-Backbone interact. energy: 0.897 local terms energy: -247.965275 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -70.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -716.938212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.938212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.938212 (E_RNA) where: Base-Base interactions energy: -502.414 where: short stacking energy: -216.607 Base-Backbone interact. energy: -0.461 local terms energy: -214.062884 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -57.391 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: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -586.427754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427754 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -178.692 Base-Backbone interact. energy: -0.303 local terms energy: -185.814988 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -585.119433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.119433 (E_RNA) where: Base-Base interactions energy: -387.762 where: short stacking energy: -182.171 Base-Backbone interact. energy: -0.962 local terms energy: -196.395405 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -555.462191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462191 (E_RNA) where: Base-Base interactions energy: -342.925 where: short stacking energy: -160.846 Base-Backbone interact. energy: 0.212 local terms energy: -212.749576 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -29.098 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: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -384.728104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.728104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.728104 (E_RNA) where: Base-Base interactions energy: -208.494 where: short stacking energy: -119.678 Base-Backbone interact. energy: 3.264 local terms energy: -179.498856 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -20.181 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -439.527968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.527968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.527968 (E_RNA) where: Base-Base interactions energy: -256.951 where: short stacking energy: -140.061 Base-Backbone interact. energy: 0.844 local terms energy: -183.420587 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -224.031389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.031389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.031389 (E_RNA) where: Base-Base interactions energy: -78.138 where: short stacking energy: -77.172 Base-Backbone interact. energy: -1.266 local terms energy: -144.628058 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -26.009 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -327.146744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.146744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.146744 (E_RNA) where: Base-Base interactions energy: -199.862 where: short stacking energy: -93.368 Base-Backbone interact. energy: 0.201 local terms energy: -127.484937 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -8.277 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: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -202.528759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.528759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.528759 (E_RNA) where: Base-Base interactions energy: -70.189 where: short stacking energy: -70.142 Base-Backbone interact. energy: 3.729 local terms energy: -136.068343 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -777.352872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.352872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.352872 (E_RNA) where: Base-Base interactions energy: -522.544 where: short stacking energy: -235.266 Base-Backbone interact. energy: -0.258 local terms energy: -254.551178 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -38.207 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -707.559495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.559495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.559495 (E_RNA) where: Base-Base interactions energy: -480.160 where: short stacking energy: -201.276 Base-Backbone interact. energy: -2.166 local terms energy: -225.233577 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -55.067 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -609.735516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.735516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.735516 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -192.109 Base-Backbone interact. energy: -0.403 local terms energy: -202.136996 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -581.408801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408801 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.257 local terms energy: -199.327004 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -27.295 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -586.795387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795387 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -179.886 Base-Backbone interact. energy: -2.773 local terms energy: -207.034263 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -376.907674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.907674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.907674 (E_RNA) where: Base-Base interactions energy: -220.035 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.421 local terms energy: -156.451441 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -416.842056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.842056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.842056 (E_RNA) where: Base-Base interactions energy: -227.714 where: short stacking energy: -121.303 Base-Backbone interact. energy: 0.929 local terms energy: -190.057930 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -250.292992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.292992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.292992 (E_RNA) where: Base-Base interactions energy: -99.193 where: short stacking energy: -89.351 Base-Backbone interact. energy: -0.624 local terms energy: -150.476305 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -346.815682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.815682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.815682 (E_RNA) where: Base-Base interactions energy: -205.854 where: short stacking energy: -92.997 Base-Backbone interact. energy: -1.394 local terms energy: -139.568032 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -198.766762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.766762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.766762 (E_RNA) where: Base-Base interactions energy: -74.659 where: short stacking energy: -50.947 Base-Backbone interact. energy: 0.063 local terms energy: -124.170021 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: 4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -765.626396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.626396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.626396 (E_RNA) where: Base-Base interactions energy: -513.912 where: short stacking energy: -240.267 Base-Backbone interact. energy: -1.407 local terms energy: -250.307633 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -705.491422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.491422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.491422 (E_RNA) where: Base-Base interactions energy: -497.212 where: short stacking energy: -203.086 Base-Backbone interact. energy: -1.710 local terms energy: -206.569190 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -620.325921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.325921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.325921 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -190.901 Base-Backbone interact. energy: -0.528 local terms energy: -227.955416 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -54.472 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -592.821926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821926 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -189.445 Base-Backbone interact. energy: -0.358 local terms energy: -203.396192 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -563.953303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953303 (E_RNA) where: Base-Base interactions energy: -370.686 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.584 local terms energy: -192.683811 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -481.272194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.272194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.272194 (E_RNA) where: Base-Base interactions energy: -281.589 where: short stacking energy: -141.025 Base-Backbone interact. energy: 0.299 local terms energy: -199.982870 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -34.198 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -383.899877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.899877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.899877 (E_RNA) where: Base-Base interactions energy: -218.626 where: short stacking energy: -131.005 Base-Backbone interact. energy: -1.037 local terms energy: -164.237343 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -314.243026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.243026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.243026 (E_RNA) where: Base-Base interactions energy: -177.167 where: short stacking energy: -105.565 Base-Backbone interact. energy: -0.281 local terms energy: -136.795468 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -19.861 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -219.394986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.394986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.394986 (E_RNA) where: Base-Base interactions energy: -79.190 where: short stacking energy: -68.013 Base-Backbone interact. energy: -0.489 local terms energy: -139.716254 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: 0.071 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -190.912662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.912662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.912662 (E_RNA) where: Base-Base interactions energy: -65.477 where: short stacking energy: -55.664 Base-Backbone interact. energy: 4.982 local terms energy: -130.417027 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: 8.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -777.185494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.185494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.185494 (E_RNA) where: Base-Base interactions energy: -531.218 where: short stacking energy: -228.672 Base-Backbone interact. energy: 0.017 local terms energy: -245.984911 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -682.566969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.566969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.566969 (E_RNA) where: Base-Base interactions energy: -480.137 where: short stacking energy: -212.910 Base-Backbone interact. energy: -1.254 local terms energy: -201.176151 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -622.705767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.705767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.705767 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -182.025 Base-Backbone interact. energy: -0.866 local terms energy: -216.911327 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -572.450312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450312 (E_RNA) where: Base-Base interactions energy: -369.866 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.997 local terms energy: -201.586842 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -566.437305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437305 (E_RNA) where: Base-Base interactions energy: -382.116 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.829 local terms energy: -183.492698 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -451.367541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.367541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.367541 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.144 local terms energy: -186.961875 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -377.052865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.052865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.052865 (E_RNA) where: Base-Base interactions energy: -209.475 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.307 local terms energy: -167.270701 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -291.057271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.057271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.057271 (E_RNA) where: Base-Base interactions energy: -148.146 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.185 local terms energy: -142.726344 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -219.937111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.937111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.937111 (E_RNA) where: Base-Base interactions energy: -91.810 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.369 local terms energy: -127.758673 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.960 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -205.066555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.066555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.066555 (E_RNA) where: Base-Base interactions energy: -77.543 where: short stacking energy: -54.609 Base-Backbone interact. energy: 0.080 local terms energy: -127.603872 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -767.509166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.509166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.509166 (E_RNA) where: Base-Base interactions energy: -515.108 where: short stacking energy: -233.482 Base-Backbone interact. energy: -0.225 local terms energy: -252.176703 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -673.254537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.254537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.254537 (E_RNA) where: Base-Base interactions energy: -458.404 where: short stacking energy: -197.787 Base-Backbone interact. energy: -1.023 local terms energy: -213.827335 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -622.489962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.489962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.489962 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -181.205 Base-Backbone interact. energy: -0.403 local terms energy: -215.390530 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -46.770 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -547.144058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.144058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.144058 (E_RNA) where: Base-Base interactions energy: -351.682 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.815 local terms energy: -194.647375 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -39.586 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -526.358369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.358369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358369 (E_RNA) where: Base-Base interactions energy: -351.488 where: short stacking energy: -160.429 Base-Backbone interact. energy: -1.893 local terms energy: -172.977528 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -32.589 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -467.898623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.898623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.898623 (E_RNA) where: Base-Base interactions energy: -283.832 where: short stacking energy: -161.130 Base-Backbone interact. energy: 3.419 local terms energy: -187.485614 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -348.897018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.897018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.897018 (E_RNA) where: Base-Base interactions energy: -178.940 where: short stacking energy: -107.045 Base-Backbone interact. energy: 0.244 local terms energy: -170.201240 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -361.274273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.274273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.274273 (E_RNA) where: Base-Base interactions energy: -198.181 where: short stacking energy: -109.570 Base-Backbone interact. energy: 1.278 local terms energy: -164.371534 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -22.602 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -198.879223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.879223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.879223 (E_RNA) where: Base-Base interactions energy: -74.765 where: short stacking energy: -55.002 Base-Backbone interact. energy: 1.030 local terms energy: -125.143426 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: 0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -220.681359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.681359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.681359 (E_RNA) where: Base-Base interactions energy: -100.678 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.696 local terms energy: -119.306990 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -9.107 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: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -775.508128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.508128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.508128 (E_RNA) where: Base-Base interactions energy: -530.884 where: short stacking energy: -236.886 Base-Backbone interact. energy: -0.764 local terms energy: -243.859687 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -67.443 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -695.203717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.203717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.203717 (E_RNA) where: Base-Base interactions energy: -478.492 where: short stacking energy: -195.353 Base-Backbone interact. energy: -0.831 local terms energy: -215.880965 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -595.956581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.956581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956581 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -187.749 Base-Backbone interact. energy: 2.711 local terms energy: -212.100944 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -593.803265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.803265 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -162.482 Base-Backbone interact. energy: -1.918 local terms energy: -201.243153 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -542.811371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.811371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.811371 (E_RNA) where: Base-Base interactions energy: -357.925 where: short stacking energy: -146.719 Base-Backbone interact. energy: 0.031 local terms energy: -184.916939 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -459.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.095722 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -163.951 Base-Backbone interact. energy: 2.262 local terms energy: -182.470433 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -358.881090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.881090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.881090 (E_RNA) where: Base-Base interactions energy: -205.247 where: short stacking energy: -108.975 Base-Backbone interact. energy: 0.621 local terms energy: -154.255377 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -298.410649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.410649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.410649 (E_RNA) where: Base-Base interactions energy: -164.362 where: short stacking energy: -82.932 Base-Backbone interact. energy: 2.477 local terms energy: -136.526199 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -210.831033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.831033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.831033 (E_RNA) where: Base-Base interactions energy: -82.097 where: short stacking energy: -76.696 Base-Backbone interact. energy: -0.245 local terms energy: -128.489719 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -8.597 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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -196.124908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.124908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.124908 (E_RNA) where: Base-Base interactions energy: -60.319 where: short stacking energy: -55.696 Base-Backbone interact. energy: -1.317 local terms energy: -134.489417 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -772.146939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.146939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.146939 (E_RNA) where: Base-Base interactions energy: -520.154 where: short stacking energy: -244.900 Base-Backbone interact. energy: 0.309 local terms energy: -252.301248 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -684.598179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.598179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.598179 (E_RNA) where: Base-Base interactions energy: -460.809 where: short stacking energy: -186.039 Base-Backbone interact. energy: -1.899 local terms energy: -221.890024 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -584.456535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.456535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.456535 (E_RNA) where: Base-Base interactions energy: -384.710 where: short stacking energy: -185.453 Base-Backbone interact. energy: -1.402 local terms energy: -198.344555 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.868 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -590.641681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.641681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.641681 (E_RNA) where: Base-Base interactions energy: -384.587 where: short stacking energy: -174.162 Base-Backbone interact. energy: -2.699 local terms energy: -203.356290 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -559.157400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157400 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -177.164 Base-Backbone interact. energy: -0.900 local terms energy: -192.760002 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -39.909 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -473.285646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.285646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285646 (E_RNA) where: Base-Base interactions energy: -285.622 where: short stacking energy: -151.533 Base-Backbone interact. energy: 0.958 local terms energy: -188.622053 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -367.446272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.446272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.446272 (E_RNA) where: Base-Base interactions energy: -204.302 where: short stacking energy: -112.390 Base-Backbone interact. energy: 0.341 local terms energy: -163.485566 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -282.968258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.968258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.968258 (E_RNA) where: Base-Base interactions energy: -134.217 where: short stacking energy: -96.464 Base-Backbone interact. energy: -0.539 local terms energy: -148.212116 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -217.942350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.942350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.942350 (E_RNA) where: Base-Base interactions energy: -78.783 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.297 local terms energy: -138.862219 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -194.983298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.983298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.983298 (E_RNA) where: Base-Base interactions energy: -71.855 where: short stacking energy: -62.037 Base-Backbone interact. energy: 2.605 local terms energy: -125.733203 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: 5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -764.623701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.623701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.623701 (E_RNA) where: Base-Base interactions energy: -516.603 where: short stacking energy: -243.150 Base-Backbone interact. energy: -0.488 local terms energy: -247.532569 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -675.668748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.668748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.668748 (E_RNA) where: Base-Base interactions energy: -460.454 where: short stacking energy: -200.909 Base-Backbone interact. energy: -0.341 local terms energy: -214.874685 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -24.160 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -633.430214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.430214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.430214 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -192.646 Base-Backbone interact. energy: 1.515 local terms energy: -217.111599 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -44.275 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: 86 Temperature: 1.050000 Total energy: -587.954342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954342 (E_RNA) where: Base-Base interactions energy: -388.351 where: short stacking energy: -183.006 Base-Backbone interact. energy: -0.254 local terms energy: -199.349479 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -47.315 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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -524.388327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.388327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.388327 (E_RNA) where: Base-Base interactions energy: -332.951 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.830 local terms energy: -190.607049 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -480.750591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.750591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.750591 (E_RNA) where: Base-Base interactions energy: -294.452 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.585 local terms energy: -185.713569 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -437.213249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.213249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.213249 (E_RNA) where: Base-Base interactions energy: -268.820 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.327 local terms energy: -168.066374 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -26.681 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: 86 Temperature: 1.250000 Total energy: -288.990495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.990495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.990495 (E_RNA) where: Base-Base interactions energy: -132.108 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.576 local terms energy: -156.306283 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -29.000 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: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -211.335847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.335847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.335847 (E_RNA) where: Base-Base interactions energy: -69.334 where: short stacking energy: -64.887 Base-Backbone interact. energy: 1.347 local terms energy: -143.349170 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -9.885 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -186.704069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.704069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.704069 (E_RNA) where: Base-Base interactions energy: -68.653 where: short stacking energy: -62.297 Base-Backbone interact. energy: 0.246 local terms energy: -118.296765 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: 4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -768.830401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.830401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.830401 (E_RNA) where: Base-Base interactions energy: -527.350 where: short stacking energy: -250.889 Base-Backbone interact. energy: -0.441 local terms energy: -241.040357 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -689.303983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.303983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.303983 (E_RNA) where: Base-Base interactions energy: -462.638 where: short stacking energy: -197.378 Base-Backbone interact. energy: -1.487 local terms energy: -225.179308 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -641.562362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.562362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.562362 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -179.885 Base-Backbone interact. energy: -1.018 local terms energy: -209.632770 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -582.341509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.341509 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -171.473 Base-Backbone interact. energy: 0.098 local terms energy: -188.615029 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -589.475690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.475690 (E_RNA) where: Base-Base interactions energy: -381.078 where: short stacking energy: -169.463 Base-Backbone interact. energy: -1.545 local terms energy: -206.852930 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -482.413303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.413303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.413303 (E_RNA) where: Base-Base interactions energy: -294.398 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.325 local terms energy: -187.690751 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -430.728625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.728625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.728625 (E_RNA) where: Base-Base interactions energy: -250.143 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.269 local terms energy: -180.317008 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -289.626813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.626813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.626813 (E_RNA) where: Base-Base interactions energy: -130.241 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.044 local terms energy: -159.341048 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -27.723 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: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -232.251797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.251797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.251797 (E_RNA) where: Base-Base interactions energy: -108.340 where: short stacking energy: -78.153 Base-Backbone interact. energy: -1.024 local terms energy: -122.888023 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -184.180015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.180015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.180015 (E_RNA) where: Base-Base interactions energy: -61.866 where: short stacking energy: -56.235 Base-Backbone interact. energy: -0.667 local terms energy: -121.646419 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: 3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -758.798166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.798166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.798166 (E_RNA) where: Base-Base interactions energy: -516.358 where: short stacking energy: -227.742 Base-Backbone interact. energy: 1.177 local terms energy: -243.617580 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -687.096076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.096076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.096076 (E_RNA) where: Base-Base interactions energy: -468.287 where: short stacking energy: -202.227 Base-Backbone interact. energy: -1.463 local terms energy: -217.345768 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -652.950075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.950075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.950075 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -191.712 Base-Backbone interact. energy: -0.763 local terms energy: -210.621504 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -569.683534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.683534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.683534 (E_RNA) where: Base-Base interactions energy: -360.776 where: short stacking energy: -175.093 Base-Backbone interact. energy: -0.273 local terms energy: -208.634582 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -48.192 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: 88 Temperature: 1.100000 Total energy: -535.881656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.881656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.881656 (E_RNA) where: Base-Base interactions energy: -336.763 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.685 local terms energy: -198.433880 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -564.009471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.009471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009471 (E_RNA) where: Base-Base interactions energy: -352.196 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.547 local terms energy: -211.266206 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -449.596784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.596784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.596784 (E_RNA) where: Base-Base interactions energy: -282.816 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.332 local terms energy: -166.448528 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -37.031 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -290.440528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.440528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.440528 (E_RNA) where: Base-Base interactions energy: -144.054 where: short stacking energy: -88.136 Base-Backbone interact. energy: 0.527 local terms energy: -146.913750 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -225.085183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.085183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.085183 (E_RNA) where: Base-Base interactions energy: -72.087 where: short stacking energy: -65.207 Base-Backbone interact. energy: 0.266 local terms energy: -153.264296 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -238.153499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.153499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.153499 (E_RNA) where: Base-Base interactions energy: -103.523 where: short stacking energy: -74.617 Base-Backbone interact. energy: 6.728 local terms energy: -141.359283 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -771.904819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.904819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.904819 (E_RNA) where: Base-Base interactions energy: -537.621 where: short stacking energy: -239.134 Base-Backbone interact. energy: -0.865 local terms energy: -233.418656 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -70.861 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: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -671.830951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.830951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.830951 (E_RNA) where: Base-Base interactions energy: -452.082 where: short stacking energy: -200.490 Base-Backbone interact. energy: -0.605 local terms energy: -219.144079 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -25.198 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: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -676.331360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.331360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.331360 (E_RNA) where: Base-Base interactions energy: -456.311 where: short stacking energy: -193.114 Base-Backbone interact. energy: 0.010 local terms energy: -220.031118 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -591.773361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773361 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -180.657 Base-Backbone interact. energy: 1.234 local terms energy: -193.049030 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.481 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -522.332032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.332032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.332032 (E_RNA) where: Base-Base interactions energy: -331.223 where: short stacking energy: -182.883 Base-Backbone interact. energy: -0.624 local terms energy: -190.485296 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -541.541405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541405 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -141.352 Base-Backbone interact. energy: -0.010 local terms energy: -191.256319 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -30.373 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -447.537301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.537301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.537301 (E_RNA) where: Base-Base interactions energy: -275.317 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.416 local terms energy: -171.803608 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -301.212208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.212208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.212208 (E_RNA) where: Base-Base interactions energy: -138.651 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.675 local terms energy: -161.886582 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -222.783073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.783073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.783073 (E_RNA) where: Base-Base interactions energy: -82.969 where: short stacking energy: -63.988 Base-Backbone interact. energy: -2.140 local terms energy: -137.674026 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -18.922 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -220.582194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.582194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.582194 (E_RNA) where: Base-Base interactions energy: -94.519 where: short stacking energy: -68.745 Base-Backbone interact. energy: 3.837 local terms energy: -129.900361 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: 8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -760.698610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.698610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.698610 (E_RNA) where: Base-Base interactions energy: -518.252 where: short stacking energy: -238.720 Base-Backbone interact. energy: -0.314 local terms energy: -242.133026 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -67.231 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: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -681.095314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.095314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.095314 (E_RNA) where: Base-Base interactions energy: -467.618 where: short stacking energy: -209.942 Base-Backbone interact. energy: -1.419 local terms energy: -212.058391 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -44.092 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -691.289020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.289020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.289020 (E_RNA) where: Base-Base interactions energy: -478.273 where: short stacking energy: -210.549 Base-Backbone interact. energy: -0.886 local terms energy: -212.130526 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -613.586261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.586261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.586261 (E_RNA) where: Base-Base interactions energy: -395.691 where: short stacking energy: -189.095 Base-Backbone interact. energy: 1.153 local terms energy: -219.047823 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -569.029954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.029954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.029954 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -164.251 Base-Backbone interact. energy: 0.997 local terms energy: -183.822146 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -40.131 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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -513.497232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.497232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.497232 (E_RNA) where: Base-Base interactions energy: -330.008 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.203 local terms energy: -183.285867 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -42.797 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -457.390822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.390822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.390822 (E_RNA) where: Base-Base interactions energy: -265.297 where: short stacking energy: -153.070 Base-Backbone interact. energy: 1.969 local terms energy: -194.063228 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -288.200649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.200649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.200649 (E_RNA) where: Base-Base interactions energy: -134.743 where: short stacking energy: -105.731 Base-Backbone interact. energy: 0.367 local terms energy: -153.825088 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -223.849150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.849150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.849150 (E_RNA) where: Base-Base interactions energy: -81.101 where: short stacking energy: -71.100 Base-Backbone interact. energy: -0.677 local terms energy: -142.071492 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -3.025 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -200.631433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.631433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.631433 (E_RNA) where: Base-Base interactions energy: -71.052 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.266 local terms energy: -129.313115 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -0.352 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: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -765.632956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.632956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.632956 (E_RNA) where: Base-Base interactions energy: -520.175 where: short stacking energy: -247.959 Base-Backbone interact. energy: -1.191 local terms energy: -244.266652 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -68.483 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -690.710324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.710324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.710324 (E_RNA) where: Base-Base interactions energy: -452.902 where: short stacking energy: -209.052 Base-Backbone interact. energy: -1.471 local terms energy: -236.337723 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -652.115004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.115004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.115004 (E_RNA) where: Base-Base interactions energy: -450.793 where: short stacking energy: -197.386 Base-Backbone interact. energy: -0.637 local terms energy: -200.685140 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -51.248 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -603.082155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.082155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.082155 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.632 local terms energy: -200.981486 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -585.550717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550717 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -171.530 Base-Backbone interact. energy: 6.159 local terms energy: -209.002785 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -43.408 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: 91 Temperature: 1.150000 Total energy: -497.354338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.354338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.354338 (E_RNA) where: Base-Base interactions energy: -298.174 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.898 local terms energy: -198.283039 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -45.658 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -458.150480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.150480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.150480 (E_RNA) where: Base-Base interactions energy: -271.694 where: short stacking energy: -136.862 Base-Backbone interact. energy: 0.287 local terms energy: -186.744139 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -255.743961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.743961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.743961 (E_RNA) where: Base-Base interactions energy: -127.585 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.807 local terms energy: -127.352562 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -223.553857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.553857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.553857 (E_RNA) where: Base-Base interactions energy: -80.747 where: short stacking energy: -69.465 Base-Backbone interact. energy: -0.258 local terms energy: -142.548763 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -200.427583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.427583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.427583 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -65.097 Base-Backbone interact. energy: -1.428 local terms energy: -130.651020 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -775.712573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.712573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.712573 (E_RNA) where: Base-Base interactions energy: -534.451 where: short stacking energy: -238.856 Base-Backbone interact. energy: -0.963 local terms energy: -240.298978 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -679.918638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.918638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.918638 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -215.472 Base-Backbone interact. energy: 0.398 local terms energy: -231.045504 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -60.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -636.333331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.333331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.333331 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -179.286 Base-Backbone interact. energy: -1.035 local terms energy: -216.667749 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -614.372608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.372608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.372608 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.054 local terms energy: -202.510031 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -569.466358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.466358 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -176.630 Base-Backbone interact. energy: -0.374 local terms energy: -203.477278 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -484.357251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.357251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.357251 (E_RNA) where: Base-Base interactions energy: -307.281 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.479 local terms energy: -176.596724 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -451.886950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.886950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.886950 (E_RNA) where: Base-Base interactions energy: -272.657 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.670 local terms energy: -178.559807 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -288.992037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.992037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.992037 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.256 local terms energy: -142.907497 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -220.979673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.979673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.979673 (E_RNA) where: Base-Base interactions energy: -92.861 where: short stacking energy: -79.854 Base-Backbone interact. energy: 0.914 local terms energy: -129.033266 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -1.047 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -195.262970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.262970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.262970 (E_RNA) where: Base-Base interactions energy: -64.734 where: short stacking energy: -57.803 Base-Backbone interact. energy: 1.647 local terms energy: -132.175732 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -768.879017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.879017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.879017 (E_RNA) where: Base-Base interactions energy: -524.573 where: short stacking energy: -229.342 Base-Backbone interact. energy: -0.264 local terms energy: -244.041882 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -62.714 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -673.306283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.306283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.306283 (E_RNA) where: Base-Base interactions energy: -451.461 where: short stacking energy: -203.958 Base-Backbone interact. energy: 1.262 local terms energy: -223.107644 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -59.076 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -689.780953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.780953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.780953 (E_RNA) where: Base-Base interactions energy: -470.233 where: short stacking energy: -209.079 Base-Backbone interact. energy: 0.121 local terms energy: -219.668283 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -50.167 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -628.998998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.998998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.998998 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -173.848 Base-Backbone interact. energy: 0.129 local terms energy: -213.475967 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -576.636420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636420 (E_RNA) where: Base-Base interactions energy: -368.478 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.644 local terms energy: -207.514063 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -483.379168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.379168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.379168 (E_RNA) where: Base-Base interactions energy: -302.999 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.356 local terms energy: -180.023495 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -32.817 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -429.648766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.648766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.648766 (E_RNA) where: Base-Base interactions energy: -260.047 where: short stacking energy: -120.530 Base-Backbone interact. energy: 0.932 local terms energy: -170.533740 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -289.447733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.447733 (E_RNA) where: Base-Base interactions energy: -145.484 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.426 local terms energy: -143.537696 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -209.344228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.344228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.344228 (E_RNA) where: Base-Base interactions energy: -93.128 where: short stacking energy: -57.512 Base-Backbone interact. energy: -1.260 local terms energy: -114.955833 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: 5.626 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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -211.655582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.655582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.655582 (E_RNA) where: Base-Base interactions energy: -75.316 where: short stacking energy: -68.748 Base-Backbone interact. energy: -0.390 local terms energy: -135.949730 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: 6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -768.597728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.597728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.597728 (E_RNA) where: Base-Base interactions energy: -521.442 where: short stacking energy: -249.193 Base-Backbone interact. energy: 1.081 local terms energy: -248.236626 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -71.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -676.404385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.404385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.404385 (E_RNA) where: Base-Base interactions energy: -453.628 where: short stacking energy: -209.932 Base-Backbone interact. energy: -0.207 local terms energy: -222.568768 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -666.032066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.032066 (E_RNA) where: Base-Base interactions energy: -449.977 where: short stacking energy: -194.052 Base-Backbone interact. energy: -0.227 local terms energy: -215.828150 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -600.365524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365524 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -167.021 Base-Backbone interact. energy: 1.416 local terms energy: -199.752096 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -41.313 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -541.342797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.342797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342797 (E_RNA) where: Base-Base interactions energy: -351.930 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.344 local terms energy: -189.068931 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -513.928566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.928566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928566 (E_RNA) where: Base-Base interactions energy: -324.249 where: short stacking energy: -152.046 Base-Backbone interact. energy: -1.579 local terms energy: -188.100202 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -28.983 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: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -411.175729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.175729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.175729 (E_RNA) where: Base-Base interactions energy: -242.750 where: short stacking energy: -140.763 Base-Backbone interact. energy: -1.158 local terms energy: -167.267644 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -295.753926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.753926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.753926 (E_RNA) where: Base-Base interactions energy: -148.540 where: short stacking energy: -100.000 Base-Backbone interact. energy: -0.611 local terms energy: -146.602481 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -11.756 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: 94 Temperature: 1.300000 Total energy: -231.250349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.250349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.250349 (E_RNA) where: Base-Base interactions energy: -102.292 where: short stacking energy: -92.635 Base-Backbone interact. energy: -0.328 local terms energy: -128.630942 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -217.477236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.477236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.477236 (E_RNA) where: Base-Base interactions energy: -99.489 where: short stacking energy: -60.289 Base-Backbone interact. energy: -1.791 local terms energy: -116.196914 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: 5.423 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -755.309198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.309198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.309198 (E_RNA) where: Base-Base interactions energy: -508.371 where: short stacking energy: -237.377 Base-Backbone interact. energy: -0.622 local terms energy: -246.316508 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -71.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -677.397743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.397743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.397743 (E_RNA) where: Base-Base interactions energy: -462.013 where: short stacking energy: -199.773 Base-Backbone interact. energy: -0.956 local terms energy: -214.428560 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -641.883899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.883899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.883899 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -193.797 Base-Backbone interact. energy: -0.195 local terms energy: -211.605210 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -553.549910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549910 (E_RNA) where: Base-Base interactions energy: -341.195 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.951 local terms energy: -211.404764 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -572.972363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.972363 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.279 local terms energy: -192.416605 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -516.499286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.499286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.499286 (E_RNA) where: Base-Base interactions energy: -332.235 where: short stacking energy: -152.165 Base-Backbone interact. energy: -1.250 local terms energy: -183.014292 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -410.041567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.041567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.041567 (E_RNA) where: Base-Base interactions energy: -238.675 where: short stacking energy: -123.127 Base-Backbone interact. energy: -1.151 local terms energy: -170.215332 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -28.365 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -292.070324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.070324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.070324 (E_RNA) where: Base-Base interactions energy: -143.831 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.290 local terms energy: -147.949518 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -212.000542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.000542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.000542 (E_RNA) where: Base-Base interactions energy: -81.905 where: short stacking energy: -72.787 Base-Backbone interact. energy: 0.595 local terms energy: -130.691113 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: 4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -200.099616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.099616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.099616 (E_RNA) where: Base-Base interactions energy: -71.860 where: short stacking energy: -62.079 Base-Backbone interact. energy: 0.937 local terms energy: -129.176679 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: 2.878 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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -759.371020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.371020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.371020 (E_RNA) where: Base-Base interactions energy: -511.467 where: short stacking energy: -241.708 Base-Backbone interact. energy: -0.365 local terms energy: -247.538877 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -686.019817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.019817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.019817 (E_RNA) where: Base-Base interactions energy: -455.134 where: short stacking energy: -209.554 Base-Backbone interact. energy: -0.267 local terms energy: -230.619099 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -633.061011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.061011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.061011 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -193.486 Base-Backbone interact. energy: 2.614 local terms energy: -214.538895 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -34.382 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -564.134806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.134806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.134806 (E_RNA) where: Base-Base interactions energy: -361.907 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.871 local terms energy: -201.356315 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -587.878685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.878685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.878685 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -181.578 Base-Backbone interact. energy: -1.442 local terms energy: -193.840605 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -490.465847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.465847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.465847 (E_RNA) where: Base-Base interactions energy: -304.878 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.370 local terms energy: -185.217917 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -36.452 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -384.838822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.838822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.838822 (E_RNA) where: Base-Base interactions energy: -220.310 where: short stacking energy: -108.595 Base-Backbone interact. energy: -2.016 local terms energy: -162.512411 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -291.088792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.088792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.088792 (E_RNA) where: Base-Base interactions energy: -131.744 where: short stacking energy: -74.988 Base-Backbone interact. energy: -1.798 local terms energy: -157.547231 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -222.279459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.279459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.279459 (E_RNA) where: Base-Base interactions energy: -93.979 where: short stacking energy: -90.924 Base-Backbone interact. energy: -0.153 local terms energy: -128.147703 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -205.382923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.382923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.382923 (E_RNA) where: Base-Base interactions energy: -81.432 where: short stacking energy: -73.918 Base-Backbone interact. energy: 0.983 local terms energy: -124.933460 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -766.885060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.885060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.885060 (E_RNA) where: Base-Base interactions energy: -525.378 where: short stacking energy: -229.349 Base-Backbone interact. energy: 1.069 local terms energy: -242.575578 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -643.793289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.793289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.793289 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -199.346 Base-Backbone interact. energy: -0.512 local terms energy: -219.731901 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -636.318738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.318738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.318738 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -187.284 Base-Backbone interact. energy: -1.555 local terms energy: -212.423506 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -611.253645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.253645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.253645 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -188.284 Base-Backbone interact. energy: -1.123 local terms energy: -209.893944 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -564.700220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700220 (E_RNA) where: Base-Base interactions energy: -357.384 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.431 local terms energy: -206.885300 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -485.656799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.656799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.656799 (E_RNA) where: Base-Base interactions energy: -305.599 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.645 local terms energy: -179.412908 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -409.582829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.582829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.582829 (E_RNA) where: Base-Base interactions energy: -251.908 where: short stacking energy: -109.750 Base-Backbone interact. energy: 1.478 local terms energy: -159.152383 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -297.412929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.412929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.412929 (E_RNA) where: Base-Base interactions energy: -162.441 where: short stacking energy: -94.814 Base-Backbone interact. energy: 0.623 local terms energy: -135.594811 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -20.563 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -220.488457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.488457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.488457 (E_RNA) where: Base-Base interactions energy: -78.701 where: short stacking energy: -58.642 Base-Backbone interact. energy: -0.666 local terms energy: -141.120733 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.251 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -207.108519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.108519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.108519 (E_RNA) where: Base-Base interactions energy: -69.249 where: short stacking energy: -64.983 Base-Backbone interact. energy: -0.548 local terms energy: -137.311372 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: 1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -771.524607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.524607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.524607 (E_RNA) where: Base-Base interactions energy: -525.617 where: short stacking energy: -247.436 Base-Backbone interact. energy: 2.621 local terms energy: -248.528683 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -643.308707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.308707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.308707 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -191.134 Base-Backbone interact. energy: 4.169 local terms energy: -220.490529 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -620.419433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.419433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.419433 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -181.508 Base-Backbone interact. energy: -0.466 local terms energy: -206.300575 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -615.655683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.655683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.655683 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -178.976 Base-Backbone interact. energy: 1.698 local terms energy: -198.267487 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -39.276 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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -583.234370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.234370 (E_RNA) where: Base-Base interactions energy: -378.611 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.744 local terms energy: -203.879602 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -510.436055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.436055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.436055 (E_RNA) where: Base-Base interactions energy: -331.020 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.334 local terms energy: -179.081780 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -417.917903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.917903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.917903 (E_RNA) where: Base-Base interactions energy: -239.658 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.613 local terms energy: -177.646342 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -281.702305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.702305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.702305 (E_RNA) where: Base-Base interactions energy: -139.010 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.060 local terms energy: -142.631478 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -213.935731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.935731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.935731 (E_RNA) where: Base-Base interactions energy: -89.703 where: short stacking energy: -75.503 Base-Backbone interact. energy: -0.282 local terms energy: -123.951063 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -27.172 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -201.987436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.987436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.987436 (E_RNA) where: Base-Base interactions energy: -63.624 where: short stacking energy: -44.932 Base-Backbone interact. energy: -0.801 local terms energy: -137.562196 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: 3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -768.802241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.802241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.802241 (E_RNA) where: Base-Base interactions energy: -520.956 where: short stacking energy: -231.781 Base-Backbone interact. energy: -1.365 local terms energy: -246.481058 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -64.057 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -655.240293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.240293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.240293 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -199.493 Base-Backbone interact. energy: -0.709 local terms energy: -214.373224 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -32.765 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -614.521549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.521549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.521549 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -194.577 Base-Backbone interact. energy: 1.567 local terms energy: -198.455525 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -647.574829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.574829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.574829 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -190.358 Base-Backbone interact. energy: -1.622 local terms energy: -204.988558 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -48.187 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -580.446678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446678 (E_RNA) where: Base-Base interactions energy: -372.010 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.608 local terms energy: -207.829549 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -506.964728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.964728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.964728 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -142.888 Base-Backbone interact. energy: 0.914 local terms energy: -168.800487 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -437.959721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.959721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.959721 (E_RNA) where: Base-Base interactions energy: -279.807 where: short stacking energy: -127.467 Base-Backbone interact. energy: 4.067 local terms energy: -162.220275 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -23.995 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: 99 Temperature: 1.250000 Total energy: -287.990764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.990764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.990764 (E_RNA) where: Base-Base interactions energy: -138.755 where: short stacking energy: -84.305 Base-Backbone interact. energy: -0.406 local terms energy: -148.829205 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -208.012842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.012842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.012842 (E_RNA) where: Base-Base interactions energy: -75.674 where: short stacking energy: -67.514 Base-Backbone interact. energy: -0.276 local terms energy: -132.062268 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -190.146867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.146867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.146867 (E_RNA) where: Base-Base interactions energy: -53.125 where: short stacking energy: -49.198 Base-Backbone interact. energy: 1.292 local terms energy: -138.314461 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: 3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -762.875019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.875019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.875019 (E_RNA) where: Base-Base interactions energy: -519.882 where: short stacking energy: -232.029 Base-Backbone interact. energy: -0.286 local terms energy: -242.707019 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -65.038 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -662.685143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.685143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.685143 (E_RNA) where: Base-Base interactions energy: -454.888 where: short stacking energy: -186.219 Base-Backbone interact. energy: -1.619 local terms energy: -206.178430 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -624.425210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.425210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.425210 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -205.158 Base-Backbone interact. energy: -0.256 local terms energy: -213.169401 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -46.963 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -627.643218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.643218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.643218 (E_RNA) where: Base-Base interactions energy: -443.498 where: short stacking energy: -178.759 Base-Backbone interact. energy: -1.251 local terms energy: -182.894238 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -15.563 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -564.263879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263879 (E_RNA) where: Base-Base interactions energy: -345.057 where: short stacking energy: -162.901 Base-Backbone interact. energy: 1.594 local terms energy: -220.800869 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -47.435 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -498.397687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.397687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.397687 (E_RNA) where: Base-Base interactions energy: -310.343 where: short stacking energy: -139.271 Base-Backbone interact. energy: -1.162 local terms energy: -186.891845 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -29.156 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -463.849889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.849889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.849889 (E_RNA) where: Base-Base interactions energy: -291.759 where: short stacking energy: -143.852 Base-Backbone interact. energy: -0.332 local terms energy: -171.759066 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -296.087899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.087899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.087899 (E_RNA) where: Base-Base interactions energy: -124.868 where: short stacking energy: -88.765 Base-Backbone interact. energy: -0.444 local terms energy: -170.775761 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -15.282 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -206.522480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.522480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.522480 (E_RNA) where: Base-Base interactions energy: -80.855 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.610 local terms energy: -125.057437 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -223.379455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.379455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.379455 (E_RNA) where: Base-Base interactions energy: -77.934 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.602 local terms energy: -144.844111 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -772.538195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.538195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.538195 (E_RNA) where: Base-Base interactions energy: -531.663 where: short stacking energy: -237.040 Base-Backbone interact. energy: 0.095 local terms energy: -240.969331 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -66.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -636.753261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.753261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.753261 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -189.453 Base-Backbone interact. energy: -1.270 local terms energy: -210.241476 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -618.773732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.773732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.773732 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -196.311 Base-Backbone interact. energy: -1.164 local terms energy: -215.644556 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -50.795 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -627.779989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.779989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.779989 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -186.267 Base-Backbone interact. energy: 0.505 local terms energy: -203.216065 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -46.500 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: 101 Temperature: 1.100000 Total energy: -540.653309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653309 (E_RNA) where: Base-Base interactions energy: -341.890 where: short stacking energy: -175.834 Base-Backbone interact. energy: -1.139 local terms energy: -197.624545 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.992 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -529.234656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.234656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.234656 (E_RNA) where: Base-Base interactions energy: -351.566 where: short stacking energy: -129.619 Base-Backbone interact. energy: -2.478 local terms energy: -175.190655 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -23.544 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -444.481560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.481560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.481560 (E_RNA) where: Base-Base interactions energy: -243.748 where: short stacking energy: -129.853 Base-Backbone interact. energy: -1.893 local terms energy: -198.840589 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -272.963308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.963308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.963308 (E_RNA) where: Base-Base interactions energy: -133.494 where: short stacking energy: -82.686 Base-Backbone interact. energy: -0.965 local terms energy: -138.504352 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -219.258588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.258588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.258588 (E_RNA) where: Base-Base interactions energy: -101.659 where: short stacking energy: -72.254 Base-Backbone interact. energy: 4.517 local terms energy: -122.117053 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -2.363 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -211.789259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.789259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.789259 (E_RNA) where: Base-Base interactions energy: -98.292 where: short stacking energy: -61.850 Base-Backbone interact. energy: 4.718 local terms energy: -118.215233 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: 9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -778.529310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.529310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.529310 (E_RNA) where: Base-Base interactions energy: -528.480 where: short stacking energy: -238.727 Base-Backbone interact. energy: -0.533 local terms energy: -249.517095 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -635.040965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.040965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.040965 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -187.739 Base-Backbone interact. energy: -0.773 local terms energy: -207.044053 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -54.177 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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -630.687161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.687161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.687161 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -193.594 Base-Backbone interact. energy: 0.720 local terms energy: -227.965236 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -54.963 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -607.039236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.039236 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.843 local terms energy: -222.787556 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -43.867 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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -569.566163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.566163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566163 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -180.677 Base-Backbone interact. energy: -0.692 local terms energy: -197.277413 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -542.470527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470527 (E_RNA) where: Base-Base interactions energy: -351.626 where: short stacking energy: -144.853 Base-Backbone interact. energy: -2.754 local terms energy: -188.091105 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -435.312690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.312690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.312690 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.608 local terms energy: -168.869354 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -276.602303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.602303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.602303 (E_RNA) where: Base-Base interactions energy: -143.730 where: short stacking energy: -82.236 Base-Backbone interact. energy: -0.010 local terms energy: -132.861970 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -239.002007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.002007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.002007 (E_RNA) where: Base-Base interactions energy: -103.326 where: short stacking energy: -73.092 Base-Backbone interact. energy: -0.869 local terms energy: -134.806530 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -19.912 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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -195.078797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.078797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.078797 (E_RNA) where: Base-Base interactions energy: -62.966 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.491 local terms energy: -131.621345 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -769.497553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.497553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.497553 (E_RNA) where: Base-Base interactions energy: -509.724 where: short stacking energy: -247.014 Base-Backbone interact. energy: -0.410 local terms energy: -259.363274 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -637.364198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.364198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.364198 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -198.420 Base-Backbone interact. energy: -0.579 local terms energy: -219.593338 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -654.530015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.530015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.530015 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -184.821 Base-Backbone interact. energy: -0.266 local terms energy: -215.441688 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -49.507 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -611.153963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.153963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.153963 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -182.013 Base-Backbone interact. energy: 1.603 local terms energy: -218.393928 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -562.528354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.528354 (E_RNA) where: Base-Base interactions energy: -360.305 where: short stacking energy: -178.932 Base-Backbone interact. energy: -1.836 local terms energy: -200.387731 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -44.632 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -518.410411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.410411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.410411 (E_RNA) where: Base-Base interactions energy: -337.907 where: short stacking energy: -147.747 Base-Backbone interact. energy: -1.077 local terms energy: -179.426334 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -450.152753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.152753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.152753 (E_RNA) where: Base-Base interactions energy: -288.607 where: short stacking energy: -141.583 Base-Backbone interact. energy: 0.907 local terms energy: -162.452952 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -281.556263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.556263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.556263 (E_RNA) where: Base-Base interactions energy: -158.519 where: short stacking energy: -94.164 Base-Backbone interact. energy: 1.153 local terms energy: -124.190378 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -3.188 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: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -203.577534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.577534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.577534 (E_RNA) where: Base-Base interactions energy: -65.072 where: short stacking energy: -53.605 Base-Backbone interact. energy: -2.565 local terms energy: -135.940334 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: 7.889 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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -203.134071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.134071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.134071 (E_RNA) where: Base-Base interactions energy: -72.310 where: short stacking energy: -48.442 Base-Backbone interact. energy: 1.368 local terms energy: -132.192161 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -758.719141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.719141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.719141 (E_RNA) where: Base-Base interactions energy: -506.423 where: short stacking energy: -224.969 Base-Backbone interact. energy: -0.169 local terms energy: -252.127619 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -73.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -652.068206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.068206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.068206 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -209.160 Base-Backbone interact. energy: -0.374 local terms energy: -214.952121 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -58.543 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -670.740168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.740168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.740168 (E_RNA) where: Base-Base interactions energy: -456.094 where: short stacking energy: -198.674 Base-Backbone interact. energy: -0.340 local terms energy: -214.305831 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -652.159803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.159803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.159803 (E_RNA) where: Base-Base interactions energy: -449.457 where: short stacking energy: -203.608 Base-Backbone interact. energy: 0.452 local terms energy: -203.154605 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -522.978366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.978366 (E_RNA) where: Base-Base interactions energy: -328.308 where: short stacking energy: -145.211 Base-Backbone interact. energy: 0.174 local terms energy: -194.844918 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -34.849 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -537.682022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.682022 (E_RNA) where: Base-Base interactions energy: -341.334 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.530 local terms energy: -195.818636 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -460.471952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.471952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.471952 (E_RNA) where: Base-Base interactions energy: -274.967 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.505 local terms energy: -184.999051 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -283.375280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.375280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.375280 (E_RNA) where: Base-Base interactions energy: -139.209 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.401 local terms energy: -143.765119 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -20.939 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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -225.000979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.000979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.000979 (E_RNA) where: Base-Base interactions energy: -95.689 where: short stacking energy: -88.017 Base-Backbone interact. energy: -1.268 local terms energy: -128.044710 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -191.541917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.541917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.541917 (E_RNA) where: Base-Base interactions energy: -65.321 where: short stacking energy: -43.187 Base-Backbone interact. energy: 0.475 local terms energy: -126.695902 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: 19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -759.103019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.103019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.103019 (E_RNA) where: Base-Base interactions energy: -513.418 where: short stacking energy: -229.773 Base-Backbone interact. energy: -0.911 local terms energy: -244.774545 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -68.976 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: 105 Temperature: 0.950000 Total energy: -675.341406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.341406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.341406 (E_RNA) where: Base-Base interactions energy: -454.864 where: short stacking energy: -193.250 Base-Backbone interact. energy: 0.035 local terms energy: -220.511616 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -641.633066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.633066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.633066 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -207.937 Base-Backbone interact. energy: -0.156 local terms energy: -216.865190 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -57.716 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -618.368060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.368060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.368060 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -162.066 Base-Backbone interact. energy: 0.806 local terms energy: -201.901597 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -44.875 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -542.181852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.181852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.181852 (E_RNA) where: Base-Base interactions energy: -342.425 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.553 local terms energy: -199.203673 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -532.488201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.488201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.488201 (E_RNA) where: Base-Base interactions energy: -329.773 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.659 local terms energy: -202.056019 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -495.306211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.306211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.306211 (E_RNA) where: Base-Base interactions energy: -315.836 where: short stacking energy: -166.654 Base-Backbone interact. energy: 0.843 local terms energy: -180.312722 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -310.475038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.475038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.475038 (E_RNA) where: Base-Base interactions energy: -148.492 where: short stacking energy: -105.013 Base-Backbone interact. energy: -0.557 local terms energy: -161.425827 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -210.829928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.829928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.829928 (E_RNA) where: Base-Base interactions energy: -83.696 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.225 local terms energy: -126.909017 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -214.506339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.506339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.506339 (E_RNA) where: Base-Base interactions energy: -81.709 where: short stacking energy: -65.729 Base-Backbone interact. energy: -0.649 local terms energy: -132.148318 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -751.097653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.097653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.097653 (E_RNA) where: Base-Base interactions energy: -523.454 where: short stacking energy: -226.353 Base-Backbone interact. energy: -0.705 local terms energy: -226.939497 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -64.442 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -682.662988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.662988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.662988 (E_RNA) where: Base-Base interactions energy: -461.712 where: short stacking energy: -197.375 Base-Backbone interact. energy: -1.609 local terms energy: -219.342611 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -46.448 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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -645.434532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.434532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.434532 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -190.266 Base-Backbone interact. energy: -0.496 local terms energy: -211.238054 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -595.300205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.300205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.300205 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -166.148 Base-Backbone interact. energy: -1.686 local terms energy: -209.534608 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -517.761266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.761266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.761266 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -149.075 Base-Backbone interact. energy: -2.111 local terms energy: -185.307210 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -35.655 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -535.570145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.570145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570145 (E_RNA) where: Base-Base interactions energy: -349.142 where: short stacking energy: -164.444 Base-Backbone interact. energy: 0.450 local terms energy: -186.878316 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -454.943414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.943414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.943414 (E_RNA) where: Base-Base interactions energy: -273.939 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.055 local terms energy: -180.949576 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -290.422598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.422598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.422598 (E_RNA) where: Base-Base interactions energy: -133.824 where: short stacking energy: -72.723 Base-Backbone interact. energy: -0.774 local terms energy: -155.824035 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -32.107 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -234.394651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.394651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.394651 (E_RNA) where: Base-Base interactions energy: -80.854 where: short stacking energy: -70.534 Base-Backbone interact. energy: 0.324 local terms energy: -153.864069 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -4.003 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -232.161778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.161778 (E_RNA) where: Base-Base interactions energy: -81.010 where: short stacking energy: -77.524 Base-Backbone interact. energy: 0.228 local terms energy: -151.378967 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -763.574127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.574127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.574127 (E_RNA) where: Base-Base interactions energy: -522.041 where: short stacking energy: -234.667 Base-Backbone interact. energy: 0.246 local terms energy: -241.779872 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -670.852640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.852640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.852640 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -194.053 Base-Backbone interact. energy: -2.480 local terms energy: -218.958245 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -658.449960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.449960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.449960 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -213.280 Base-Backbone interact. energy: -0.313 local terms energy: -221.228404 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -568.116628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116628 (E_RNA) where: Base-Base interactions energy: -364.230 where: short stacking energy: -149.711 Base-Backbone interact. energy: -1.197 local terms energy: -202.689915 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -38.985 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -504.911665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.911665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.911665 (E_RNA) where: Base-Base interactions energy: -322.686 where: short stacking energy: -140.326 Base-Backbone interact. energy: 0.868 local terms energy: -183.092888 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -522.064735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064735 (E_RNA) where: Base-Base interactions energy: -323.660 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.446 local terms energy: -197.958409 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -36.598 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -486.277591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.277591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.277591 (E_RNA) where: Base-Base interactions energy: -290.973 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.243 local terms energy: -195.062358 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -41.298 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -280.587027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.587027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.587027 (E_RNA) where: Base-Base interactions energy: -133.344 where: short stacking energy: -84.328 Base-Backbone interact. energy: -0.884 local terms energy: -146.358251 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -219.103914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.103914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.103914 (E_RNA) where: Base-Base interactions energy: -63.792 where: short stacking energy: -63.792 Base-Backbone interact. energy: -0.632 local terms energy: -154.680235 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -28.023 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -210.106065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.106065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.106065 (E_RNA) where: Base-Base interactions energy: -87.532 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.544 local terms energy: -122.029717 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -0.457 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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -765.417321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.417321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.417321 (E_RNA) where: Base-Base interactions energy: -517.325 where: short stacking energy: -226.075 Base-Backbone interact. energy: -0.119 local terms energy: -247.973224 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -668.446832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.446832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.446832 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -194.355 Base-Backbone interact. energy: 0.133 local terms energy: -224.064592 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -661.602186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.602186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.602186 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -187.033 Base-Backbone interact. energy: 1.563 local terms energy: -225.473944 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -574.304148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.304148 (E_RNA) where: Base-Base interactions energy: -374.970 where: short stacking energy: -166.848 Base-Backbone interact. energy: 0.079 local terms energy: -199.412914 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -542.200961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.200961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.200961 (E_RNA) where: Base-Base interactions energy: -351.345 where: short stacking energy: -160.221 Base-Backbone interact. energy: 0.546 local terms energy: -191.401968 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -497.569294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.569294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.569294 (E_RNA) where: Base-Base interactions energy: -318.560 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.575 local terms energy: -178.434291 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -485.348939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.348939 (E_RNA) where: Base-Base interactions energy: -296.042 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.482 local terms energy: -188.825530 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -41.756 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: 108 Temperature: 1.250000 Total energy: -320.384493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.384493 (E_RNA) where: Base-Base interactions energy: -168.128 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.436 local terms energy: -151.820611 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -18.771 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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -213.274204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.274204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.274204 (E_RNA) where: Base-Base interactions energy: -81.077 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.388 local terms energy: -131.808373 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: 6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -197.438603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.438603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.438603 (E_RNA) where: Base-Base interactions energy: -58.084 where: short stacking energy: -52.072 Base-Backbone interact. energy: -0.169 local terms energy: -139.185709 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -776.193442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.193442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.193442 (E_RNA) where: Base-Base interactions energy: -525.844 where: short stacking energy: -233.862 Base-Backbone interact. energy: -0.065 local terms energy: -250.284542 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -680.524646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.524646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.524646 (E_RNA) where: Base-Base interactions energy: -461.201 where: short stacking energy: -198.718 Base-Backbone interact. energy: -0.362 local terms energy: -218.960970 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -660.856070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.856070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.856070 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -194.459 Base-Backbone interact. energy: -0.223 local terms energy: -224.933579 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -567.719518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.719518 (E_RNA) where: Base-Base interactions energy: -365.521 where: short stacking energy: -170.399 Base-Backbone interact. energy: 0.204 local terms energy: -202.402642 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -42.186 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -577.519254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.519254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.519254 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -165.425 Base-Backbone interact. energy: 0.615 local terms energy: -202.991055 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -45.270 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -551.023007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023007 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.206 local terms energy: -187.667418 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -490.016265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.016265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.016265 (E_RNA) where: Base-Base interactions energy: -298.603 where: short stacking energy: -144.956 Base-Backbone interact. energy: 1.245 local terms energy: -192.658478 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -42.016 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: 109 Temperature: 1.250000 Total energy: -273.219256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.219256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.219256 (E_RNA) where: Base-Base interactions energy: -124.284 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.717 local terms energy: -148.218035 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -220.162842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.162842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.162842 (E_RNA) where: Base-Base interactions energy: -76.447 where: short stacking energy: -58.141 Base-Backbone interact. energy: 0.233 local terms energy: -143.948629 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -212.236188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.236188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.236188 (E_RNA) where: Base-Base interactions energy: -77.259 where: short stacking energy: -70.562 Base-Backbone interact. energy: 1.031 local terms energy: -136.007701 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -5.978 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: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -764.532926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.532926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.532926 (E_RNA) where: Base-Base interactions energy: -517.225 where: short stacking energy: -236.756 Base-Backbone interact. energy: -0.140 local terms energy: -247.168765 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -700.878135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.878135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.878135 (E_RNA) where: Base-Base interactions energy: -476.643 where: short stacking energy: -197.937 Base-Backbone interact. energy: -2.550 local terms energy: -221.685187 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -667.266949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.266949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.266949 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -188.013 Base-Backbone interact. energy: -2.084 local terms energy: -223.694532 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -56.553 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -599.440321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.440321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440321 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -177.790 Base-Backbone interact. energy: -0.577 local terms energy: -215.312074 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -578.951718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951718 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.257 local terms energy: -208.361907 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -533.371358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.371358 (E_RNA) where: Base-Base interactions energy: -355.527 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.267 local terms energy: -177.576459 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -471.270324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.270324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.270324 (E_RNA) where: Base-Base interactions energy: -305.034 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.280 local terms energy: -165.956018 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -266.585166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.585166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.585166 (E_RNA) where: Base-Base interactions energy: -124.454 where: short stacking energy: -78.965 Base-Backbone interact. energy: 3.324 local terms energy: -145.455303 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -223.037914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.037914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.037914 (E_RNA) where: Base-Base interactions energy: -78.903 where: short stacking energy: -74.552 Base-Backbone interact. energy: -1.027 local terms energy: -143.108253 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: 3.225 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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -199.954568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.954568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.954568 (E_RNA) where: Base-Base interactions energy: -75.732 where: short stacking energy: -62.829 Base-Backbone interact. energy: 5.443 local terms energy: -129.665271 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -13.858 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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -764.718094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.718094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.718094 (E_RNA) where: Base-Base interactions energy: -521.028 where: short stacking energy: -235.976 Base-Backbone interact. energy: 0.846 local terms energy: -244.535964 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -693.657642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.657642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.657642 (E_RNA) where: Base-Base interactions energy: -462.207 where: short stacking energy: -195.840 Base-Backbone interact. energy: 0.659 local terms energy: -232.108888 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -30.349 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -646.792005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.792005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.792005 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -185.579 Base-Backbone interact. energy: 0.738 local terms energy: -210.337282 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -583.738060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738060 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -197.249 Base-Backbone interact. energy: -2.395 local terms energy: -190.022853 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -569.355333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355333 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -176.445 Base-Backbone interact. energy: 0.856 local terms energy: -202.142332 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -518.507654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.507654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.507654 (E_RNA) where: Base-Base interactions energy: -315.251 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.777 local terms energy: -202.479192 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -445.211148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.211148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.211148 (E_RNA) where: Base-Base interactions energy: -280.749 where: short stacking energy: -124.907 Base-Backbone interact. energy: 0.901 local terms energy: -165.363247 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -237.346294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.346294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346294 (E_RNA) where: Base-Base interactions energy: -102.296 where: short stacking energy: -75.442 Base-Backbone interact. energy: 0.431 local terms energy: -135.481663 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -254.330763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.330763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.330763 (E_RNA) where: Base-Base interactions energy: -116.791 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.463 local terms energy: -137.076930 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -223.296457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.296457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.296457 (E_RNA) where: Base-Base interactions energy: -78.579 where: short stacking energy: -66.416 Base-Backbone interact. energy: 0.112 local terms energy: -144.829643 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -748.515420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.515420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.515420 (E_RNA) where: Base-Base interactions energy: -506.375 where: short stacking energy: -240.172 Base-Backbone interact. energy: -0.501 local terms energy: -241.639509 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -72.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -669.193405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.193405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.193405 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -185.105 Base-Backbone interact. energy: -1.113 local terms energy: -213.997829 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.728 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -638.030025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.030025 (E_RNA) where: Base-Base interactions energy: -422.395 where: short stacking energy: -187.315 Base-Backbone interact. energy: 0.111 local terms energy: -215.746114 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -565.191407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.191407 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.574 local terms energy: -190.695580 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -571.791146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.791146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791146 (E_RNA) where: Base-Base interactions energy: -356.319 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.946 local terms energy: -214.526307 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -482.460352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.460352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.460352 (E_RNA) where: Base-Base interactions energy: -307.861 where: short stacking energy: -133.381 Base-Backbone interact. energy: -0.978 local terms energy: -173.620784 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -369.210320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.210320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.210320 (E_RNA) where: Base-Base interactions energy: -205.359 where: short stacking energy: -112.745 Base-Backbone interact. energy: -1.147 local terms energy: -162.704345 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -238.905049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.905049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.905049 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -80.853 Base-Backbone interact. energy: -2.004 local terms energy: -147.848995 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -238.231367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.231367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.231367 (E_RNA) where: Base-Base interactions energy: -102.990 where: short stacking energy: -64.781 Base-Backbone interact. energy: 0.272 local terms energy: -135.514043 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -14.013 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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -186.316161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.316161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.316161 (E_RNA) where: Base-Base interactions energy: -70.408 where: short stacking energy: -60.907 Base-Backbone interact. energy: 0.290 local terms energy: -116.198120 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -1.751 tors. eta vs tors. theta energy: -2.196 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: 113 Temperature: 0.900000 Total energy: -760.803378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.803378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.803378 (E_RNA) where: Base-Base interactions energy: -520.032 where: short stacking energy: -234.493 Base-Backbone interact. energy: 0.273 local terms energy: -241.044272 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -71.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -669.640790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.640790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.640790 (E_RNA) where: Base-Base interactions energy: -459.833 where: short stacking energy: -190.324 Base-Backbone interact. energy: 1.624 local terms energy: -211.431778 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -662.514918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.514918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.514918 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -203.593 Base-Backbone interact. energy: -1.078 local terms energy: -218.697151 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -56.898 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -593.426389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426389 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -169.662 Base-Backbone interact. energy: -1.602 local terms energy: -207.250712 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -52.075 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -564.097019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097019 (E_RNA) where: Base-Base interactions energy: -379.961 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.443 local terms energy: -183.692660 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -491.052801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.052801 (E_RNA) where: Base-Base interactions energy: -320.491 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.813 local terms energy: -169.748525 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -33.209 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: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -366.711144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.711144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.711144 (E_RNA) where: Base-Base interactions energy: -224.459 where: short stacking energy: -116.622 Base-Backbone interact. energy: -1.721 local terms energy: -140.531750 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -293.445447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.445447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.445447 (E_RNA) where: Base-Base interactions energy: -138.502 where: short stacking energy: -89.224 Base-Backbone interact. energy: -0.601 local terms energy: -154.342045 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -31.826 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: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -256.816182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.816182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.816182 (E_RNA) where: Base-Base interactions energy: -123.915 where: short stacking energy: -82.842 Base-Backbone interact. energy: -1.252 local terms energy: -131.649166 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -7.553 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: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -197.494687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.494687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.494687 (E_RNA) where: Base-Base interactions energy: -90.358 where: short stacking energy: -63.273 Base-Backbone interact. energy: -1.133 local terms energy: -106.003049 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: 5.136 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: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -761.743949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.743949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.743949 (E_RNA) where: Base-Base interactions energy: -516.943 where: short stacking energy: -232.474 Base-Backbone interact. energy: -0.437 local terms energy: -244.363812 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -683.975512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.975512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.975512 (E_RNA) where: Base-Base interactions energy: -480.979 where: short stacking energy: -202.384 Base-Backbone interact. energy: 0.708 local terms energy: -203.705008 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -665.648625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.648625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.648625 (E_RNA) where: Base-Base interactions energy: -452.086 where: short stacking energy: -196.456 Base-Backbone interact. energy: -0.919 local terms energy: -212.644344 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -617.626502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.626502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.626502 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -188.842 Base-Backbone interact. energy: -1.115 local terms energy: -208.026551 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -562.604479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604479 (E_RNA) where: Base-Base interactions energy: -379.447 where: short stacking energy: -181.865 Base-Backbone interact. energy: -0.666 local terms energy: -182.491347 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -38.254 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -469.591354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.591354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.591354 (E_RNA) where: Base-Base interactions energy: -297.344 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.796 local terms energy: -171.451371 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -25.570 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: 114 Temperature: 1.200000 Total energy: -372.942086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.942086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.942086 (E_RNA) where: Base-Base interactions energy: -206.045 where: short stacking energy: -109.679 Base-Backbone interact. energy: 2.679 local terms energy: -169.575863 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -272.339949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.339949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.339949 (E_RNA) where: Base-Base interactions energy: -121.907 where: short stacking energy: -79.911 Base-Backbone interact. energy: 5.959 local terms energy: -156.391813 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -238.906598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.906598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.906598 (E_RNA) where: Base-Base interactions energy: -115.180 where: short stacking energy: -79.656 Base-Backbone interact. energy: -1.798 local terms energy: -121.929412 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: 5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -264.704888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.704888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.704888 (E_RNA) where: Base-Base interactions energy: -130.941 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.213 local terms energy: -133.551386 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -760.024518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.024518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.024518 (E_RNA) where: Base-Base interactions energy: -521.136 where: short stacking energy: -233.855 Base-Backbone interact. energy: -0.506 local terms energy: -238.381837 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -67.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -658.777055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.777055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.777055 (E_RNA) where: Base-Base interactions energy: -443.702 where: short stacking energy: -191.127 Base-Backbone interact. energy: -0.252 local terms energy: -214.822948 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -37.913 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: 115 Temperature: 1.000000 Total energy: -663.722266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.722266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.722266 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -188.455 Base-Backbone interact. energy: -0.492 local terms energy: -225.101585 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -630.077229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.077229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.077229 (E_RNA) where: Base-Base interactions energy: -402.031 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.910 local terms energy: -227.135659 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -36.470 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: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -557.375443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.375443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375443 (E_RNA) where: Base-Base interactions energy: -365.610 where: short stacking energy: -180.195 Base-Backbone interact. energy: -2.065 local terms energy: -189.701285 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -526.649522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.649522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.649522 (E_RNA) where: Base-Base interactions energy: -334.907 where: short stacking energy: -166.355 Base-Backbone interact. energy: 0.920 local terms energy: -192.662884 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -37.028 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: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -372.476042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.476042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.476042 (E_RNA) where: Base-Base interactions energy: -224.477 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.506 local terms energy: -147.493101 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -266.408638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.408638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.408638 (E_RNA) where: Base-Base interactions energy: -115.641 where: short stacking energy: -75.136 Base-Backbone interact. energy: 0.723 local terms energy: -151.490072 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -259.056468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.056468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.056468 (E_RNA) where: Base-Base interactions energy: -129.352 where: short stacking energy: -101.235 Base-Backbone interact. energy: 0.678 local terms energy: -130.382896 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -216.146723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.146723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146723 (E_RNA) where: Base-Base interactions energy: -81.418 where: short stacking energy: -64.191 Base-Backbone interact. energy: 0.646 local terms energy: -135.374842 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -766.478042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.478042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.478042 (E_RNA) where: Base-Base interactions energy: -520.373 where: short stacking energy: -238.158 Base-Backbone interact. energy: 0.051 local terms energy: -246.156244 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -65.732 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -676.165686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.165686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.165686 (E_RNA) where: Base-Base interactions energy: -469.226 where: short stacking energy: -193.216 Base-Backbone interact. energy: 2.440 local terms energy: -209.379152 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -657.850954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.850954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.850954 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -195.943 Base-Backbone interact. energy: 0.275 local terms energy: -215.892322 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -633.526098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.526098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.526098 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -179.366 Base-Backbone interact. energy: 1.116 local terms energy: -201.652295 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -547.988516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.988516 (E_RNA) where: Base-Base interactions energy: -364.716 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.815 local terms energy: -182.457199 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -452.620208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.620208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.620208 (E_RNA) where: Base-Base interactions energy: -280.689 where: short stacking energy: -133.891 Base-Backbone interact. energy: 0.097 local terms energy: -172.027398 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -372.762265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.762265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.762265 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -121.221 Base-Backbone interact. energy: 0.800 local terms energy: -152.173165 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -11.930 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -232.164976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.164976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.164976 (E_RNA) where: Base-Base interactions energy: -98.654 where: short stacking energy: -68.526 Base-Backbone interact. energy: 1.825 local terms energy: -135.336282 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -2.378 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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -248.676649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.676649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.676649 (E_RNA) where: Base-Base interactions energy: -117.749 where: short stacking energy: -77.433 Base-Backbone interact. energy: 2.016 local terms energy: -132.944065 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -6.759 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -201.747125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.747125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.747125 (E_RNA) where: Base-Base interactions energy: -86.563 where: short stacking energy: -61.183 Base-Backbone interact. energy: -0.627 local terms energy: -114.556902 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: 9.703 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: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -761.562158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.562158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.562158 (E_RNA) where: Base-Base interactions energy: -516.570 where: short stacking energy: -236.935 Base-Backbone interact. energy: 0.257 local terms energy: -245.248921 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -65.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -683.734644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.734644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.734644 (E_RNA) where: Base-Base interactions energy: -460.962 where: short stacking energy: -193.729 Base-Backbone interact. energy: -0.951 local terms energy: -221.822034 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -645.699744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.699744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.699744 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -190.447 Base-Backbone interact. energy: -1.882 local terms energy: -207.672520 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -53.483 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -639.611549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.611549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.611549 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -178.523 Base-Backbone interact. energy: -1.278 local terms energy: -217.649104 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -50.104 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -551.882487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.882487 (E_RNA) where: Base-Base interactions energy: -346.551 where: short stacking energy: -169.672 Base-Backbone interact. energy: 0.119 local terms energy: -205.451235 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -440.729861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.729861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.729861 (E_RNA) where: Base-Base interactions energy: -267.897 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.632 local terms energy: -172.200637 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -397.558543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.558543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.558543 (E_RNA) where: Base-Base interactions energy: -229.739 where: short stacking energy: -116.925 Base-Backbone interact. energy: 1.324 local terms energy: -169.143989 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -258.591472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.591472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.591472 (E_RNA) where: Base-Base interactions energy: -109.465 where: short stacking energy: -77.259 Base-Backbone interact. energy: -2.190 local terms energy: -146.936315 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -7.186 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: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -206.649945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.649945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.649945 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -54.961 Base-Backbone interact. energy: -1.094 local terms energy: -139.124349 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -37.345 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: 117 Temperature: 1.350000 Total energy: -221.469385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.469385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.469385 (E_RNA) where: Base-Base interactions energy: -70.272 where: short stacking energy: -68.326 Base-Backbone interact. energy: -0.307 local terms energy: -150.889832 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -10.118 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: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -750.632842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.632842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.632842 (E_RNA) where: Base-Base interactions energy: -509.755 where: short stacking energy: -234.035 Base-Backbone interact. energy: -0.023 local terms energy: -240.854627 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -68.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -638.817034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.817034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.817034 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -182.763 Base-Backbone interact. energy: 0.218 local terms energy: -215.362057 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -44.385 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: 118 Temperature: 1.000000 Total energy: -663.105072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.105072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.105072 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -206.555 Base-Backbone interact. energy: 0.699 local terms energy: -232.033922 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -669.028246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.028246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.028246 (E_RNA) where: Base-Base interactions energy: -452.243 where: short stacking energy: -195.213 Base-Backbone interact. energy: -0.458 local terms energy: -216.326770 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -573.902408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.902408 (E_RNA) where: Base-Base interactions energy: -364.980 where: short stacking energy: -190.139 Base-Backbone interact. energy: 0.421 local terms energy: -209.343927 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -445.252508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.252508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.252508 (E_RNA) where: Base-Base interactions energy: -264.582 where: short stacking energy: -134.560 Base-Backbone interact. energy: 0.413 local terms energy: -181.084351 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -426.289096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.289096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.289096 (E_RNA) where: Base-Base interactions energy: -270.431 where: short stacking energy: -125.815 Base-Backbone interact. energy: -1.347 local terms energy: -154.510749 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -256.328713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.328713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.328713 (E_RNA) where: Base-Base interactions energy: -124.791 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.354 local terms energy: -131.183570 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -221.505694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.505694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.505694 (E_RNA) where: Base-Base interactions energy: -83.317 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.531 local terms energy: -137.657416 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -4.922 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: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -210.561541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.561541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.561541 (E_RNA) where: Base-Base interactions energy: -85.139 where: short stacking energy: -64.165 Base-Backbone interact. energy: -0.942 local terms energy: -124.481417 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -762.301385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.301385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.301385 (E_RNA) where: Base-Base interactions energy: -517.822 where: short stacking energy: -226.232 Base-Backbone interact. energy: -0.027 local terms energy: -244.452291 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -627.939284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.939284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.939284 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -184.862 Base-Backbone interact. energy: -0.124 local terms energy: -217.691141 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -634.014906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.014906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.014906 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -196.801 Base-Backbone interact. energy: -0.758 local terms energy: -217.665283 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -56.346 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -658.403892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.403892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.403892 (E_RNA) where: Base-Base interactions energy: -448.060 where: short stacking energy: -194.390 Base-Backbone interact. energy: -0.896 local terms energy: -209.448209 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -537.824177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.824177 (E_RNA) where: Base-Base interactions energy: -355.647 where: short stacking energy: -150.211 Base-Backbone interact. energy: 1.062 local terms energy: -183.239553 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -461.565855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.565855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.565855 (E_RNA) where: Base-Base interactions energy: -271.739 where: short stacking energy: -139.674 Base-Backbone interact. energy: 0.076 local terms energy: -189.903304 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -34.435 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -487.818463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.818463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.818463 (E_RNA) where: Base-Base interactions energy: -310.648 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.935 local terms energy: -176.235349 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -342.300694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.300694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.300694 (E_RNA) where: Base-Base interactions energy: -188.176 where: short stacking energy: -91.298 Base-Backbone interact. energy: 3.390 local terms energy: -157.514877 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -7.430 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -292.555756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.555756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.555756 (E_RNA) where: Base-Base interactions energy: -135.336 where: short stacking energy: -90.905 Base-Backbone interact. energy: -0.589 local terms energy: -156.630897 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -200.886591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.886591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.886591 (E_RNA) where: Base-Base interactions energy: -82.755 where: short stacking energy: -61.347 Base-Backbone interact. energy: -1.590 local terms energy: -116.541266 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: 9.411 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: 120 Temperature: 0.900000 Total energy: -756.479372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.479372 (E_RNA) where: Base-Base interactions energy: -514.271 where: short stacking energy: -239.868 Base-Backbone interact. energy: 0.087 local terms energy: -242.295401 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -69.581 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: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -603.736393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736393 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -178.806 Base-Backbone interact. energy: -0.778 local terms energy: -213.354659 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -666.098427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.098427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.098427 (E_RNA) where: Base-Base interactions energy: -448.160 where: short stacking energy: -197.909 Base-Backbone interact. energy: -0.521 local terms energy: -217.416927 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -53.596 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: 120 Temperature: 1.050000 Total energy: -626.115670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.115670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.115670 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -193.133 Base-Backbone interact. energy: -0.208 local terms energy: -215.392554 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -33.120 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -547.432639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.432639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.432639 (E_RNA) where: Base-Base interactions energy: -368.224 where: short stacking energy: -162.211 Base-Backbone interact. energy: -1.376 local terms energy: -177.832473 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -465.405740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.405740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.405740 (E_RNA) where: Base-Base interactions energy: -278.229 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.293 local terms energy: -186.883615 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -479.977794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.977794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.977794 (E_RNA) where: Base-Base interactions energy: -298.019 where: short stacking energy: -159.589 Base-Backbone interact. energy: 1.755 local terms energy: -183.714296 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -335.045846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.045846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.045846 (E_RNA) where: Base-Base interactions energy: -178.840 where: short stacking energy: -101.417 Base-Backbone interact. energy: -0.855 local terms energy: -155.351114 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -296.444092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.444092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.444092 (E_RNA) where: Base-Base interactions energy: -140.180 where: short stacking energy: -85.482 Base-Backbone interact. energy: 0.632 local terms energy: -156.895975 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -197.068885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.068885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.068885 (E_RNA) where: Base-Base interactions energy: -77.311 where: short stacking energy: -72.507 Base-Backbone interact. energy: 0.775 local terms energy: -120.532978 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: 3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -751.704136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.704136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.704136 (E_RNA) where: Base-Base interactions energy: -502.188 where: short stacking energy: -231.893 Base-Backbone interact. energy: -0.601 local terms energy: -248.916015 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -684.302674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.302674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.302674 (E_RNA) where: Base-Base interactions energy: -457.385 where: short stacking energy: -207.825 Base-Backbone interact. energy: -0.486 local terms energy: -226.432207 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -573.943083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.943083 (E_RNA) where: Base-Base interactions energy: -363.776 where: short stacking energy: -157.996 Base-Backbone interact. energy: -2.286 local terms energy: -207.881868 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -586.070664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070664 (E_RNA) where: Base-Base interactions energy: -371.040 where: short stacking energy: -164.487 Base-Backbone interact. energy: 0.653 local terms energy: -215.683454 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -569.331509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.331509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.331509 (E_RNA) where: Base-Base interactions energy: -363.293 where: short stacking energy: -186.436 Base-Backbone interact. energy: -0.244 local terms energy: -205.794736 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -490.134753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.134753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.134753 (E_RNA) where: Base-Base interactions energy: -283.746 where: short stacking energy: -141.312 Base-Backbone interact. energy: -1.974 local terms energy: -204.414014 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -466.221851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.221851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.221851 (E_RNA) where: Base-Base interactions energy: -289.983 where: short stacking energy: -155.411 Base-Backbone interact. energy: 0.821 local terms energy: -177.059729 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -321.081155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.081155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.081155 (E_RNA) where: Base-Base interactions energy: -151.740 where: short stacking energy: -102.645 Base-Backbone interact. energy: 0.762 local terms energy: -170.103102 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -271.625347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.625347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.625347 (E_RNA) where: Base-Base interactions energy: -128.815 where: short stacking energy: -84.729 Base-Backbone interact. energy: -1.995 local terms energy: -140.815854 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -196.180817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.180817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.180817 (E_RNA) where: Base-Base interactions energy: -77.128 where: short stacking energy: -61.399 Base-Backbone interact. energy: -0.992 local terms energy: -118.061043 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: 3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -759.920521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.920521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.920521 (E_RNA) where: Base-Base interactions energy: -507.714 where: short stacking energy: -235.601 Base-Backbone interact. energy: -0.328 local terms energy: -251.877728 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -68.373 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -679.694480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.694480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.694480 (E_RNA) where: Base-Base interactions energy: -466.212 where: short stacking energy: -203.866 Base-Backbone interact. energy: 1.598 local terms energy: -215.080747 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -584.209835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.209835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209835 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.169 local terms energy: -200.689966 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -566.716701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.716701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716701 (E_RNA) where: Base-Base interactions energy: -366.638 where: short stacking energy: -137.929 Base-Backbone interact. energy: 2.414 local terms energy: -202.492648 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -506.796036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.796036 (E_RNA) where: Base-Base interactions energy: -298.837 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.788 local terms energy: -207.171119 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -533.576518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.576518 (E_RNA) where: Base-Base interactions energy: -339.622 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.357 local terms energy: -193.598129 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -47.034 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: 122 Temperature: 1.200000 Total energy: -492.157374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.157374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157374 (E_RNA) where: Base-Base interactions energy: -315.638 where: short stacking energy: -148.008 Base-Backbone interact. energy: 0.994 local terms energy: -177.513541 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -25.613 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: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -321.738300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.738300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.738300 (E_RNA) where: Base-Base interactions energy: -166.547 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.297 local terms energy: -154.894127 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -22.160 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -306.815510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.815510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.815510 (E_RNA) where: Base-Base interactions energy: -150.664 where: short stacking energy: -87.108 Base-Backbone interact. energy: 0.037 local terms energy: -156.188444 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -200.307835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.307835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.307835 (E_RNA) where: Base-Base interactions energy: -76.804 where: short stacking energy: -57.211 Base-Backbone interact. energy: -0.631 local terms energy: -122.873172 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: 9.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -755.113892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.113892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.113892 (E_RNA) where: Base-Base interactions energy: -517.088 where: short stacking energy: -225.326 Base-Backbone interact. energy: -0.655 local terms energy: -237.370860 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -66.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -677.170246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.170246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.170246 (E_RNA) where: Base-Base interactions energy: -463.172 where: short stacking energy: -206.601 Base-Backbone interact. energy: -1.062 local terms energy: -212.935933 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -571.319919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319919 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -179.975 Base-Backbone interact. energy: -1.043 local terms energy: -216.173368 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -553.879716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879716 (E_RNA) where: Base-Base interactions energy: -359.286 where: short stacking energy: -161.014 Base-Backbone interact. energy: 0.744 local terms energy: -195.337745 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -42.322 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -537.769378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.769378 (E_RNA) where: Base-Base interactions energy: -335.979 where: short stacking energy: -182.862 Base-Backbone interact. energy: -0.773 local terms energy: -201.017089 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -27.752 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -527.710404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.710404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.710404 (E_RNA) where: Base-Base interactions energy: -342.983 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.684 local terms energy: -184.043051 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -455.840496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.840496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.840496 (E_RNA) where: Base-Base interactions energy: -282.199 where: short stacking energy: -131.015 Base-Backbone interact. energy: -0.510 local terms energy: -173.130930 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -331.900540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.900540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.900540 (E_RNA) where: Base-Base interactions energy: -172.041 where: short stacking energy: -109.017 Base-Backbone interact. energy: 0.596 local terms energy: -160.455059 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -300.043835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.043835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.043835 (E_RNA) where: Base-Base interactions energy: -155.117 where: short stacking energy: -101.408 Base-Backbone interact. energy: -1.119 local terms energy: -143.808434 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -288.914399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.914399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.914399 (E_RNA) where: Base-Base interactions energy: -146.400 where: short stacking energy: -81.930 Base-Backbone interact. energy: -1.163 local terms energy: -141.350677 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -16.576 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -765.808275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.808275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.808275 (E_RNA) where: Base-Base interactions energy: -514.109 where: short stacking energy: -243.209 Base-Backbone interact. energy: -0.925 local terms energy: -250.774263 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -686.880174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.880174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.880174 (E_RNA) where: Base-Base interactions energy: -464.104 where: short stacking energy: -201.715 Base-Backbone interact. energy: -1.395 local terms energy: -221.381119 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -53.904 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -602.991667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991667 (E_RNA) where: Base-Base interactions energy: -398.608 where: short stacking energy: -171.671 Base-Backbone interact. energy: -2.411 local terms energy: -201.972291 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -38.363 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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -550.855470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855470 (E_RNA) where: Base-Base interactions energy: -336.596 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.971 local terms energy: -213.288427 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -544.338815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.338815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338815 (E_RNA) where: Base-Base interactions energy: -343.110 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.758 local terms energy: -200.471683 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -50.478 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -494.096013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.096013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.096013 (E_RNA) where: Base-Base interactions energy: -302.920 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.002 local terms energy: -191.174291 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -471.306528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.306528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.306528 (E_RNA) where: Base-Base interactions energy: -293.922 where: short stacking energy: -126.848 Base-Backbone interact. energy: -0.307 local terms energy: -177.077741 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -301.747480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.747480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.747480 (E_RNA) where: Base-Base interactions energy: -161.246 where: short stacking energy: -103.204 Base-Backbone interact. energy: 0.570 local terms energy: -141.070741 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -277.935274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.935274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.935274 (E_RNA) where: Base-Base interactions energy: -129.273 where: short stacking energy: -72.120 Base-Backbone interact. energy: 0.096 local terms energy: -148.758029 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: 4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -235.320097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.320097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.320097 (E_RNA) where: Base-Base interactions energy: -118.361 where: short stacking energy: -75.004 Base-Backbone interact. energy: -2.033 local terms energy: -114.926285 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -752.008627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.008627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.008627 (E_RNA) where: Base-Base interactions energy: -503.056 where: short stacking energy: -234.258 Base-Backbone interact. energy: -0.341 local terms energy: -248.611351 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -686.445629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.445629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.445629 (E_RNA) where: Base-Base interactions energy: -464.270 where: short stacking energy: -191.546 Base-Backbone interact. energy: -0.841 local terms energy: -221.335077 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -618.147485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.147485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.147485 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -179.765 Base-Backbone interact. energy: -1.431 local terms energy: -210.090713 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -46.152 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -583.122322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122322 (E_RNA) where: Base-Base interactions energy: -373.962 where: short stacking energy: -184.401 Base-Backbone interact. energy: 0.658 local terms energy: -209.819164 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -56.586 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -503.091797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.091797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.091797 (E_RNA) where: Base-Base interactions energy: -312.617 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.465 local terms energy: -190.009039 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -35.721 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: 125 Temperature: 1.150000 Total energy: -530.711813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.711813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.711813 (E_RNA) where: Base-Base interactions energy: -330.482 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.688 local terms energy: -199.541745 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -37.496 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: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -463.587993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.587993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.587993 (E_RNA) where: Base-Base interactions energy: -309.444 where: short stacking energy: -140.282 Base-Backbone interact. energy: 0.850 local terms energy: -154.993899 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -302.685425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.685425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.685425 (E_RNA) where: Base-Base interactions energy: -154.627 where: short stacking energy: -94.926 Base-Backbone interact. energy: 0.134 local terms energy: -148.192983 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -252.473715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.473715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.473715 (E_RNA) where: Base-Base interactions energy: -121.650 where: short stacking energy: -79.307 Base-Backbone interact. energy: 1.300 local terms energy: -132.123672 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -208.958857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.958857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.958857 (E_RNA) where: Base-Base interactions energy: -91.061 where: short stacking energy: -64.922 Base-Backbone interact. energy: 1.360 local terms energy: -119.258373 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -1.352 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: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -759.710885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.710885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.710885 (E_RNA) where: Base-Base interactions energy: -516.468 where: short stacking energy: -249.145 Base-Backbone interact. energy: 1.189 local terms energy: -244.431299 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -69.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -698.587733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.587733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.587733 (E_RNA) where: Base-Base interactions energy: -472.097 where: short stacking energy: -213.710 Base-Backbone interact. energy: -0.668 local terms energy: -225.822460 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -640.558987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.558987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.558987 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -169.580 Base-Backbone interact. energy: 1.158 local terms energy: -208.563102 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -591.380694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.380694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380694 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -180.400 Base-Backbone interact. energy: -0.568 local terms energy: -203.464310 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -54.646 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -552.414745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.414745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414745 (E_RNA) where: Base-Base interactions energy: -355.422 where: short stacking energy: -175.442 Base-Backbone interact. energy: 0.205 local terms energy: -197.197693 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -480.682862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682862 (E_RNA) where: Base-Base interactions energy: -309.542 where: short stacking energy: -149.080 Base-Backbone interact. energy: -1.968 local terms energy: -169.173467 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -468.101824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.101824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101824 (E_RNA) where: Base-Base interactions energy: -304.879 where: short stacking energy: -139.331 Base-Backbone interact. energy: 1.982 local terms energy: -165.204479 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -305.629277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.629277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.629277 (E_RNA) where: Base-Base interactions energy: -147.117 where: short stacking energy: -100.371 Base-Backbone interact. energy: 1.150 local terms energy: -159.662721 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -256.664437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.664437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.664437 (E_RNA) where: Base-Base interactions energy: -119.749 where: short stacking energy: -74.856 Base-Backbone interact. energy: 0.463 local terms energy: -137.378168 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -23.361 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: 126 Temperature: 1.350000 Total energy: -195.980290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.980290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.980290 (E_RNA) where: Base-Base interactions energy: -66.008 where: short stacking energy: -60.600 Base-Backbone interact. energy: -0.027 local terms energy: -129.944914 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: 7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -739.370938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.370938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.370938 (E_RNA) where: Base-Base interactions energy: -490.093 where: short stacking energy: -221.108 Base-Backbone interact. energy: -0.118 local terms energy: -249.160103 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -67.447 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -678.015083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.015083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.015083 (E_RNA) where: Base-Base interactions energy: -462.196 where: short stacking energy: -192.985 Base-Backbone interact. energy: -0.866 local terms energy: -214.953121 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -50.755 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -672.479172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.479172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.479172 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -178.588 Base-Backbone interact. energy: -0.435 local terms energy: -225.677749 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -605.990057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.990057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.990057 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -188.169 Base-Backbone interact. energy: 0.152 local terms energy: -211.019038 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -25.526 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: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -550.463436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.463436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.463436 (E_RNA) where: Base-Base interactions energy: -365.799 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.564 local terms energy: -184.099704 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -492.666438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.666438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.666438 (E_RNA) where: Base-Base interactions energy: -320.740 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.400 local terms energy: -171.526517 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -494.847446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.847446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.847446 (E_RNA) where: Base-Base interactions energy: -313.231 where: short stacking energy: -155.084 Base-Backbone interact. energy: 0.150 local terms energy: -181.765958 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -286.265822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.265822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.265822 (E_RNA) where: Base-Base interactions energy: -138.063 where: short stacking energy: -100.319 Base-Backbone interact. energy: -1.321 local terms energy: -146.881155 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -202.578748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.578748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.578748 (E_RNA) where: Base-Base interactions energy: -95.138 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.982 local terms energy: -106.459259 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: 2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -211.281406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.281406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.281406 (E_RNA) where: Base-Base interactions energy: -85.135 where: short stacking energy: -71.881 Base-Backbone interact. energy: 2.706 local terms energy: -128.852251 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -5.237 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: 128 Temperature: 0.900000 Total energy: -757.304048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.304048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.304048 (E_RNA) where: Base-Base interactions energy: -507.377 where: short stacking energy: -242.097 Base-Backbone interact. energy: -1.052 local terms energy: -248.874329 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -70.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -688.840015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.840015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.840015 (E_RNA) where: Base-Base interactions energy: -481.063 where: short stacking energy: -204.100 Base-Backbone interact. energy: 0.005 local terms energy: -207.782343 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -643.057650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.057650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.057650 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -184.027 Base-Backbone interact. energy: 1.444 local terms energy: -212.831022 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -582.967454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967454 (E_RNA) where: Base-Base interactions energy: -387.560 where: short stacking energy: -173.219 Base-Backbone interact. energy: 1.681 local terms energy: -197.087954 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -40.805 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -513.687964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.687964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.687964 (E_RNA) where: Base-Base interactions energy: -319.055 where: short stacking energy: -157.384 Base-Backbone interact. energy: 2.854 local terms energy: -197.486593 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -537.385869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.385869 (E_RNA) where: Base-Base interactions energy: -329.680 where: short stacking energy: -173.499 Base-Backbone interact. energy: -1.435 local terms energy: -206.270991 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -440.243232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.243232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.243232 (E_RNA) where: Base-Base interactions energy: -283.431 where: short stacking energy: -124.482 Base-Backbone interact. energy: 3.242 local terms energy: -160.054292 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -312.849725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.849725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.849725 (E_RNA) where: Base-Base interactions energy: -163.959 where: short stacking energy: -87.786 Base-Backbone interact. energy: -2.612 local terms energy: -146.278258 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -225.341544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.341544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.341544 (E_RNA) where: Base-Base interactions energy: -81.607 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.977 local terms energy: -142.757232 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -0.722 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -193.251407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.251407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.251407 (E_RNA) where: Base-Base interactions energy: -61.846 where: short stacking energy: -48.970 Base-Backbone interact. energy: -0.165 local terms energy: -131.240744 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -738.304206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.304206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.304206 (E_RNA) where: Base-Base interactions energy: -484.219 where: short stacking energy: -221.343 Base-Backbone interact. energy: -0.846 local terms energy: -253.238813 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -702.687615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.687615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.687615 (E_RNA) where: Base-Base interactions energy: -477.691 where: short stacking energy: -206.343 Base-Backbone interact. energy: 0.588 local terms energy: -225.584437 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -658.482307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.482307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.482307 (E_RNA) where: Base-Base interactions energy: -476.079 where: short stacking energy: -192.691 Base-Backbone interact. energy: -0.368 local terms energy: -182.034712 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -588.435066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.435066 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.775 local terms energy: -193.004050 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -513.215021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.215021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.215021 (E_RNA) where: Base-Base interactions energy: -326.011 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.933 local terms energy: -186.270771 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -512.194730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.194730 (E_RNA) where: Base-Base interactions energy: -321.263 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.313 local terms energy: -190.618580 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -26.730 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -458.788483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.788483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788483 (E_RNA) where: Base-Base interactions energy: -288.888 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.517 local terms energy: -169.383113 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -23.439 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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -307.187757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.187757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.187757 (E_RNA) where: Base-Base interactions energy: -166.248 where: short stacking energy: -90.824 Base-Backbone interact. energy: -0.807 local terms energy: -140.133098 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -222.064525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.064525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.064525 (E_RNA) where: Base-Base interactions energy: -84.055 where: short stacking energy: -66.465 Base-Backbone interact. energy: -1.317 local terms energy: -136.691987 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: 2.526 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: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -194.746714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.746714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.746714 (E_RNA) where: Base-Base interactions energy: -70.367 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.614 local terms energy: -123.765349 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: 1.412 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: 130 Temperature: 0.900000 Total energy: -738.209216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.209216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.209216 (E_RNA) where: Base-Base interactions energy: -488.905 where: short stacking energy: -220.384 Base-Backbone interact. energy: -0.185 local terms energy: -249.118502 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -668.471510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.471510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.471510 (E_RNA) where: Base-Base interactions energy: -456.361 where: short stacking energy: -191.398 Base-Backbone interact. energy: -2.198 local terms energy: -209.912206 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -668.572524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.572524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.572524 (E_RNA) where: Base-Base interactions energy: -461.934 where: short stacking energy: -199.804 Base-Backbone interact. energy: -2.668 local terms energy: -203.970404 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -602.891676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891676 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -170.045 Base-Backbone interact. energy: -1.204 local terms energy: -208.802242 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -45.393 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -528.494782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.494782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.494782 (E_RNA) where: Base-Base interactions energy: -338.945 where: short stacking energy: -166.805 Base-Backbone interact. energy: -1.164 local terms energy: -188.385868 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -489.217078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.217078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.217078 (E_RNA) where: Base-Base interactions energy: -313.728 where: short stacking energy: -145.608 Base-Backbone interact. energy: 1.590 local terms energy: -177.078286 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -473.061035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.061035 (E_RNA) where: Base-Base interactions energy: -289.467 where: short stacking energy: -134.425 Base-Backbone interact. energy: -1.355 local terms energy: -182.238650 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -321.576792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.576792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.576792 (E_RNA) where: Base-Base interactions energy: -171.108 where: short stacking energy: -106.411 Base-Backbone interact. energy: -0.665 local terms energy: -149.803596 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -198.933564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.933564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.933564 (E_RNA) where: Base-Base interactions energy: -81.322 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.623 local terms energy: -116.988485 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: 4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -213.990824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.990824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.990824 (E_RNA) where: Base-Base interactions energy: -86.164 where: short stacking energy: -84.672 Base-Backbone interact. energy: -1.880 local terms energy: -125.946163 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -742.118871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.118871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.118871 (E_RNA) where: Base-Base interactions energy: -485.210 where: short stacking energy: -225.190 Base-Backbone interact. energy: 0.949 local terms energy: -257.857629 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -698.228872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.228872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.228872 (E_RNA) where: Base-Base interactions energy: -468.915 where: short stacking energy: -192.717 Base-Backbone interact. energy: 2.278 local terms energy: -231.591616 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -668.592269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.592269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.592269 (E_RNA) where: Base-Base interactions energy: -442.729 where: short stacking energy: -180.139 Base-Backbone interact. energy: 0.220 local terms energy: -226.083558 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -57.181 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -582.017131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.017131 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -166.540 Base-Backbone interact. energy: 1.098 local terms energy: -203.752703 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -536.634794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.634794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.634794 (E_RNA) where: Base-Base interactions energy: -338.735 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.495 local terms energy: -197.404663 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -30.418 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -490.653507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.653507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.653507 (E_RNA) where: Base-Base interactions energy: -298.150 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.426 local terms energy: -192.078102 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -457.404841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.404841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.404841 (E_RNA) where: Base-Base interactions energy: -294.533 where: short stacking energy: -141.460 Base-Backbone interact. energy: 0.372 local terms energy: -163.244362 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -278.299000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.299000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.299000 (E_RNA) where: Base-Base interactions energy: -132.425 where: short stacking energy: -97.379 Base-Backbone interact. energy: -1.377 local terms energy: -144.497003 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -237.498285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.498285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.498285 (E_RNA) where: Base-Base interactions energy: -99.824 where: short stacking energy: -63.924 Base-Backbone interact. energy: 1.521 local terms energy: -139.195867 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -1.967 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -219.079981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.079981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.079981 (E_RNA) where: Base-Base interactions energy: -88.013 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.721 local terms energy: -130.346089 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -700.816729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.816729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.816729 (E_RNA) where: Base-Base interactions energy: -465.262 where: short stacking energy: -205.564 Base-Backbone interact. energy: 1.217 local terms energy: -236.771463 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -716.225986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.225986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.225986 (E_RNA) where: Base-Base interactions energy: -485.329 where: short stacking energy: -202.497 Base-Backbone interact. energy: -0.880 local terms energy: -230.016489 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -60.559 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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -669.043837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.043837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.043837 (E_RNA) where: Base-Base interactions energy: -453.732 where: short stacking energy: -193.871 Base-Backbone interact. energy: 6.466 local terms energy: -221.778528 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -50.704 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -572.688614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.688614 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.592 local terms energy: -215.438914 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -566.254070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254070 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.162 local terms energy: -192.097771 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -26.031 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -478.478579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.478579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.478579 (E_RNA) where: Base-Base interactions energy: -315.315 where: short stacking energy: -161.685 Base-Backbone interact. energy: -1.040 local terms energy: -162.123598 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -458.461003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.461003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.461003 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -145.583 Base-Backbone interact. energy: -3.457 local terms energy: -181.130170 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -25.994 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -293.352514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.352514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.352514 (E_RNA) where: Base-Base interactions energy: -137.368 where: short stacking energy: -87.053 Base-Backbone interact. energy: -0.286 local terms energy: -155.698841 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -7.266 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -211.694425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.694425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.694425 (E_RNA) where: Base-Base interactions energy: -64.031 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.490 local terms energy: -147.172667 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -213.181673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.181673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.181673 (E_RNA) where: Base-Base interactions energy: -92.825 where: short stacking energy: -59.458 Base-Backbone interact. energy: 1.368 local terms energy: -121.724594 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: 5.296 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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -702.301899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.301899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.301899 (E_RNA) where: Base-Base interactions energy: -486.858 where: short stacking energy: -208.521 Base-Backbone interact. energy: -1.672 local terms energy: -213.772378 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -729.645203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.645203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.645203 (E_RNA) where: Base-Base interactions energy: -491.828 where: short stacking energy: -223.722 Base-Backbone interact. energy: -0.622 local terms energy: -237.195786 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -666.677618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.677618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.677618 (E_RNA) where: Base-Base interactions energy: -453.626 where: short stacking energy: -204.169 Base-Backbone interact. energy: -0.837 local terms energy: -212.214570 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.281 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -591.240369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240369 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -182.108 Base-Backbone interact. energy: -0.852 local terms energy: -211.828616 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -562.558223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.558223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558223 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -189.703 Base-Backbone interact. energy: 1.925 local terms energy: -197.021445 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -488.768036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768036 (E_RNA) where: Base-Base interactions energy: -311.132 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.291 local terms energy: -177.345076 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -33.163 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -518.240514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.240514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.240514 (E_RNA) where: Base-Base interactions energy: -343.811 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.702 local terms energy: -173.727572 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -232.566574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.566574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.566574 (E_RNA) where: Base-Base interactions energy: -95.323 where: short stacking energy: -88.150 Base-Backbone interact. energy: -1.410 local terms energy: -135.833844 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -9.437 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: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -286.327391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.327391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.327391 (E_RNA) where: Base-Base interactions energy: -146.320 where: short stacking energy: -80.998 Base-Backbone interact. energy: -1.960 local terms energy: -138.047721 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -3.501 tors. eta vs tors. theta energy: -7.415 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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -203.419736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.419736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.419736 (E_RNA) where: Base-Base interactions energy: -86.343 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.292 local terms energy: -116.784200 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: 2.505 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: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -750.089751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.089751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.089751 (E_RNA) where: Base-Base interactions energy: -510.171 where: short stacking energy: -225.250 Base-Backbone interact. energy: -0.174 local terms energy: -239.744912 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -64.002 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: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -678.143899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.143899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.143899 (E_RNA) where: Base-Base interactions energy: -471.081 where: short stacking energy: -196.320 Base-Backbone interact. energy: 1.191 local terms energy: -208.253938 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -658.958912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.958912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.958912 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -188.816 Base-Backbone interact. energy: -0.598 local terms energy: -214.383246 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -45.361 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -564.327740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.327740 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.298 local terms energy: -194.580269 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -587.604782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604782 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -191.173 Base-Backbone interact. energy: -1.262 local terms energy: -203.040855 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -482.407104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.407104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.407104 (E_RNA) where: Base-Base interactions energy: -302.691 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.795 local terms energy: -178.921131 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -524.521444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.521444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.521444 (E_RNA) where: Base-Base interactions energy: -340.531 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.856 local terms energy: -183.134338 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -249.097270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.097270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.097270 (E_RNA) where: Base-Base interactions energy: -104.062 where: short stacking energy: -84.813 Base-Backbone interact. energy: -0.260 local terms energy: -144.775551 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -258.542997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.542997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.542997 (E_RNA) where: Base-Base interactions energy: -121.118 where: short stacking energy: -68.803 Base-Backbone interact. energy: 0.619 local terms energy: -138.044598 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -2.109 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: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -215.702321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.702321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.702321 (E_RNA) where: Base-Base interactions energy: -91.752 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.947 local terms energy: -123.003433 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -737.417090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.417090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.417090 (E_RNA) where: Base-Base interactions energy: -505.667 where: short stacking energy: -226.292 Base-Backbone interact. energy: -0.664 local terms energy: -231.085905 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -710.349445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.349445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.349445 (E_RNA) where: Base-Base interactions energy: -487.490 where: short stacking energy: -208.571 Base-Backbone interact. energy: 3.230 local terms energy: -226.089136 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -57.837 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -664.113415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.113415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.113415 (E_RNA) where: Base-Base interactions energy: -454.082 where: short stacking energy: -199.469 Base-Backbone interact. energy: -0.293 local terms energy: -209.738640 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -609.297393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.297393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297393 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -184.246 Base-Backbone interact. energy: -1.528 local terms energy: -218.001910 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -609.589919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589919 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -180.092 Base-Backbone interact. energy: -0.287 local terms energy: -211.533878 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -495.902591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.902591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.902591 (E_RNA) where: Base-Base interactions energy: -313.393 where: short stacking energy: -134.966 Base-Backbone interact. energy: 2.984 local terms energy: -185.493588 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -469.291704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.291704 (E_RNA) where: Base-Base interactions energy: -303.031 where: short stacking energy: -130.078 Base-Backbone interact. energy: 1.349 local terms energy: -167.610154 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -279.059232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.059232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.059232 (E_RNA) where: Base-Base interactions energy: -137.279 where: short stacking energy: -87.750 Base-Backbone interact. energy: 0.733 local terms energy: -142.512885 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -221.895340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.895340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.895340 (E_RNA) where: Base-Base interactions energy: -67.430 where: short stacking energy: -56.210 Base-Backbone interact. energy: -1.125 local terms energy: -153.339861 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -220.279759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.279759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.279759 (E_RNA) where: Base-Base interactions energy: -90.792 where: short stacking energy: -64.904 Base-Backbone interact. energy: 1.801 local terms energy: -131.289355 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: 4.562 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: 136 Temperature: 0.900000 Total energy: -740.492743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.492743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.492743 (E_RNA) where: Base-Base interactions energy: -499.595 where: short stacking energy: -224.767 Base-Backbone interact. energy: 1.198 local terms energy: -242.095607 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -60.907 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -712.323533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.323533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.323533 (E_RNA) where: Base-Base interactions energy: -496.670 where: short stacking energy: -222.704 Base-Backbone interact. energy: 2.434 local terms energy: -218.086851 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -53.205 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: 136 Temperature: 1.000000 Total energy: -671.975655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.975655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.975655 (E_RNA) where: Base-Base interactions energy: -448.125 where: short stacking energy: -198.776 Base-Backbone interact. energy: -1.597 local terms energy: -222.253628 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -603.851597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851597 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -191.293 Base-Backbone interact. energy: -1.453 local terms energy: -200.348501 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -592.302810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.302810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302810 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -180.874 Base-Backbone interact. energy: 1.149 local terms energy: -196.475914 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -52.157 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -481.202261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.202261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.202261 (E_RNA) where: Base-Base interactions energy: -296.662 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.434 local terms energy: -184.105601 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -456.035922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.035922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.035922 (E_RNA) where: Base-Base interactions energy: -299.086 where: short stacking energy: -142.466 Base-Backbone interact. energy: -1.653 local terms energy: -155.297501 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -291.696438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.696438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.696438 (E_RNA) where: Base-Base interactions energy: -135.662 where: short stacking energy: -89.885 Base-Backbone interact. energy: 0.621 local terms energy: -156.655007 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -211.014931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.014931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.014931 (E_RNA) where: Base-Base interactions energy: -71.533 where: short stacking energy: -65.898 Base-Backbone interact. energy: 0.326 local terms energy: -139.807637 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -2.172 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: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -203.938920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.938920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.938920 (E_RNA) where: Base-Base interactions energy: -64.574 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.476 local terms energy: -138.889007 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -0.135 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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -742.355825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.355825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.355825 (E_RNA) where: Base-Base interactions energy: -503.602 where: short stacking energy: -232.511 Base-Backbone interact. energy: -0.560 local terms energy: -238.193719 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -61.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -723.397030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.397030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.397030 (E_RNA) where: Base-Base interactions energy: -488.906 where: short stacking energy: -205.871 Base-Backbone interact. energy: -1.505 local terms energy: -232.985772 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -669.264708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.264708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.264708 (E_RNA) where: Base-Base interactions energy: -468.002 where: short stacking energy: -192.154 Base-Backbone interact. energy: 2.423 local terms energy: -203.685993 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -50.814 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -596.426825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.426825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426825 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -177.649 Base-Backbone interact. energy: 0.300 local terms energy: -193.890495 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -41.907 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -572.578006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.578006 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -164.340 Base-Backbone interact. energy: -1.184 local terms energy: -197.114960 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -24.867 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -514.090861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.090861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.090861 (E_RNA) where: Base-Base interactions energy: -332.821 where: short stacking energy: -151.862 Base-Backbone interact. energy: -2.044 local terms energy: -179.225867 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -431.933351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.933351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.933351 (E_RNA) where: Base-Base interactions energy: -275.243 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.949 local terms energy: -155.741972 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.216 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -300.571919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.571919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.571919 (E_RNA) where: Base-Base interactions energy: -157.865 where: short stacking energy: -95.186 Base-Backbone interact. energy: -1.645 local terms energy: -141.062462 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -217.194759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.194759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.194759 (E_RNA) where: Base-Base interactions energy: -90.731 where: short stacking energy: -72.983 Base-Backbone interact. energy: -0.367 local terms energy: -126.096550 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -4.777 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -196.322558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.322558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.322558 (E_RNA) where: Base-Base interactions energy: -56.321 where: short stacking energy: -50.785 Base-Backbone interact. energy: 0.217 local terms energy: -140.218123 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: 6.957 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: 138 Temperature: 0.900000 Total energy: -733.430898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.430898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.430898 (E_RNA) where: Base-Base interactions energy: -488.362 where: short stacking energy: -233.281 Base-Backbone interact. energy: 0.677 local terms energy: -245.745898 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -65.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -698.019704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.019704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.019704 (E_RNA) where: Base-Base interactions energy: -473.321 where: short stacking energy: -208.467 Base-Backbone interact. energy: -0.799 local terms energy: -223.899806 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -32.638 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -686.948823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.948823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.948823 (E_RNA) where: Base-Base interactions energy: -462.129 where: short stacking energy: -205.788 Base-Backbone interact. energy: 0.857 local terms energy: -225.676111 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -50.800 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -575.769245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.769245 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -172.313 Base-Backbone interact. energy: 0.016 local terms energy: -232.151900 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -525.540375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.540375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.540375 (E_RNA) where: Base-Base interactions energy: -339.519 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.882 local terms energy: -185.138998 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -554.477268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.477268 (E_RNA) where: Base-Base interactions energy: -357.762 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.452 local terms energy: -196.263719 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -420.321000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.321000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.321000 (E_RNA) where: Base-Base interactions energy: -260.012 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.074 local terms energy: -160.234934 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -282.360423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.360423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.360423 (E_RNA) where: Base-Base interactions energy: -147.394 where: short stacking energy: -85.371 Base-Backbone interact. energy: 4.335 local terms energy: -139.301363 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -9.903 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: 138 Temperature: 1.300000 Total energy: -215.669695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.669695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.669695 (E_RNA) where: Base-Base interactions energy: -83.942 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.906 local terms energy: -130.822344 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -1.180 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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -205.730917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.730917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.730917 (E_RNA) where: Base-Base interactions energy: -73.344 where: short stacking energy: -56.040 Base-Backbone interact. energy: 4.241 local terms energy: -136.628602 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: 6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -728.190423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.190423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.190423 (E_RNA) where: Base-Base interactions energy: -481.296 where: short stacking energy: -218.355 Base-Backbone interact. energy: 0.472 local terms energy: -247.366319 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -42.433 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: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -687.159271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.159271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.159271 (E_RNA) where: Base-Base interactions energy: -465.111 where: short stacking energy: -202.651 Base-Backbone interact. energy: -0.661 local terms energy: -221.386560 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -52.053 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: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -672.737170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.737170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.737170 (E_RNA) where: Base-Base interactions energy: -442.225 where: short stacking energy: -182.281 Base-Backbone interact. energy: -1.280 local terms energy: -229.232284 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -559.586799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.586799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586799 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.616 local terms energy: -199.278297 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -521.588435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.588435 (E_RNA) where: Base-Base interactions energy: -315.309 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.559 local terms energy: -205.720281 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -45.504 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: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -527.321617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.321617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321617 (E_RNA) where: Base-Base interactions energy: -357.418 where: short stacking energy: -158.888 Base-Backbone interact. energy: 0.222 local terms energy: -170.125504 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -27.303 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: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -450.244493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.244493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.244493 (E_RNA) where: Base-Base interactions energy: -277.601 where: short stacking energy: -145.734 Base-Backbone interact. energy: -1.175 local terms energy: -171.469032 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -259.269157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.269157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.269157 (E_RNA) where: Base-Base interactions energy: -118.883 where: short stacking energy: -70.831 Base-Backbone interact. energy: 0.182 local terms energy: -140.568164 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -215.071720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.071720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.071720 (E_RNA) where: Base-Base interactions energy: -89.470 where: short stacking energy: -84.597 Base-Backbone interact. energy: 0.872 local terms energy: -126.473365 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -2.395 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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -181.854192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.854192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.854192 (E_RNA) where: Base-Base interactions energy: -47.505 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.128 local terms energy: -134.220321 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: 3.179 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -738.638712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.638712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.638712 (E_RNA) where: Base-Base interactions energy: -499.760 where: short stacking energy: -230.428 Base-Backbone interact. energy: -1.081 local terms energy: -237.797848 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -700.701964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.701964 (E_RNA) where: Base-Base interactions energy: -476.625 where: short stacking energy: -199.774 Base-Backbone interact. energy: -1.196 local terms energy: -222.881063 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -54.608 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -686.468160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.468160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.468160 (E_RNA) where: Base-Base interactions energy: -462.403 where: short stacking energy: -197.905 Base-Backbone interact. energy: -3.044 local terms energy: -221.020521 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -53.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -550.815717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.815717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.815717 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -182.855 Base-Backbone interact. energy: -0.957 local terms energy: -200.443016 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -34.189 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: 140 Temperature: 1.100000 Total energy: -506.747753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.747753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.747753 (E_RNA) where: Base-Base interactions energy: -320.530 where: short stacking energy: -160.531 Base-Backbone interact. energy: 0.031 local terms energy: -186.248796 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -518.882005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.882005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.882005 (E_RNA) where: Base-Base interactions energy: -323.290 where: short stacking energy: -140.088 Base-Backbone interact. energy: -0.337 local terms energy: -195.254293 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -481.386611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386611 (E_RNA) where: Base-Base interactions energy: -291.129 where: short stacking energy: -144.274 Base-Backbone interact. energy: -2.595 local terms energy: -187.662662 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -269.157804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.157804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.157804 (E_RNA) where: Base-Base interactions energy: -119.392 where: short stacking energy: -69.499 Base-Backbone interact. energy: -0.665 local terms energy: -149.100503 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -3.638 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: 140 Temperature: 1.300000 Total energy: -220.696728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.696728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.696728 (E_RNA) where: Base-Base interactions energy: -87.424 where: short stacking energy: -79.698 Base-Backbone interact. energy: -0.442 local terms energy: -132.831686 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -9.177 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -232.272491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.272491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.272491 (E_RNA) where: Base-Base interactions energy: -97.009 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.254 local terms energy: -135.009384 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -740.413819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.413819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.413819 (E_RNA) where: Base-Base interactions energy: -505.568 where: short stacking energy: -228.819 Base-Backbone interact. energy: -0.369 local terms energy: -234.476785 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -67.597 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -688.630669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.630669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.630669 (E_RNA) where: Base-Base interactions energy: -464.864 where: short stacking energy: -189.682 Base-Backbone interact. energy: -2.397 local terms energy: -221.369650 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -659.478086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.478086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.478086 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -190.911 Base-Backbone interact. energy: -1.306 local terms energy: -220.803156 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -46.450 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -567.971720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971720 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -186.557 Base-Backbone interact. energy: -0.399 local terms energy: -206.567973 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -515.642001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.642001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.642001 (E_RNA) where: Base-Base interactions energy: -335.346 where: short stacking energy: -167.927 Base-Backbone interact. energy: -1.349 local terms energy: -178.947080 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -41.548 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: 141 Temperature: 1.150000 Total energy: -514.808972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.808972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808972 (E_RNA) where: Base-Base interactions energy: -331.993 where: short stacking energy: -148.981 Base-Backbone interact. energy: 1.644 local terms energy: -184.460466 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -29.845 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -451.568699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.568699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.568699 (E_RNA) where: Base-Base interactions energy: -274.787 where: short stacking energy: -110.807 Base-Backbone interact. energy: -1.151 local terms energy: -175.629919 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -26.889 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -251.401416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.401416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.401416 (E_RNA) where: Base-Base interactions energy: -122.050 where: short stacking energy: -75.019 Base-Backbone interact. energy: -0.012 local terms energy: -129.338879 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -212.292310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.292310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.292310 (E_RNA) where: Base-Base interactions energy: -86.660 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.536 local terms energy: -125.096183 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: 5.117 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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -215.764825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.764825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.764825 (E_RNA) where: Base-Base interactions energy: -92.375 where: short stacking energy: -65.341 Base-Backbone interact. energy: -0.791 local terms energy: -122.598282 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: 4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -733.938950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.938950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.938950 (E_RNA) where: Base-Base interactions energy: -501.190 where: short stacking energy: -228.376 Base-Backbone interact. energy: -0.910 local terms energy: -231.838295 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -63.501 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -698.429404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.429404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.429404 (E_RNA) where: Base-Base interactions energy: -482.515 where: short stacking energy: -192.765 Base-Backbone interact. energy: -1.433 local terms energy: -214.481666 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -676.866472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.866472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.866472 (E_RNA) where: Base-Base interactions energy: -452.992 where: short stacking energy: -191.138 Base-Backbone interact. energy: 0.696 local terms energy: -224.571277 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -55.468 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -574.920262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920262 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -160.498 Base-Backbone interact. energy: 1.191 local terms energy: -214.946733 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -505.148121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.148121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.148121 (E_RNA) where: Base-Base interactions energy: -307.195 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.857 local terms energy: -197.095895 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -534.647989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.647989 (E_RNA) where: Base-Base interactions energy: -343.885 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.159 local terms energy: -190.603905 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -412.635361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.635361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.635361 (E_RNA) where: Base-Base interactions energy: -264.089 where: short stacking energy: -110.271 Base-Backbone interact. energy: -1.299 local terms energy: -147.247819 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -16.396 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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -282.892432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.892432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.892432 (E_RNA) where: Base-Base interactions energy: -128.668 where: short stacking energy: -70.525 Base-Backbone interact. energy: -1.044 local terms energy: -153.180108 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -208.783652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.783652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.783652 (E_RNA) where: Base-Base interactions energy: -72.356 where: short stacking energy: -69.664 Base-Backbone interact. energy: -0.691 local terms energy: -135.736106 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -209.582684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.582684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.582684 (E_RNA) where: Base-Base interactions energy: -62.130 where: short stacking energy: -58.779 Base-Backbone interact. energy: -0.755 local terms energy: -146.697499 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -745.390230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.390230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.390230 (E_RNA) where: Base-Base interactions energy: -513.157 where: short stacking energy: -234.372 Base-Backbone interact. energy: -1.482 local terms energy: -230.751260 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -69.483 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -690.819135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.819135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.819135 (E_RNA) where: Base-Base interactions energy: -475.238 where: short stacking energy: -181.894 Base-Backbone interact. energy: 3.362 local terms energy: -218.943648 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -687.590636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.590636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.590636 (E_RNA) where: Base-Base interactions energy: -467.578 where: short stacking energy: -204.482 Base-Backbone interact. energy: -2.654 local terms energy: -217.359091 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -55.155 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -595.177569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.177569 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -169.311 Base-Backbone interact. energy: 0.178 local terms energy: -215.675275 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -47.351 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -568.830673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830673 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -169.364 Base-Backbone interact. energy: -1.067 local terms energy: -199.785851 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -478.434465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.434465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.434465 (E_RNA) where: Base-Base interactions energy: -307.141 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.312 local terms energy: -170.981957 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -31.892 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -458.957767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.957767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957767 (E_RNA) where: Base-Base interactions energy: -293.212 where: short stacking energy: -125.655 Base-Backbone interact. energy: -1.220 local terms energy: -164.525661 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -240.109706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.109706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.109706 (E_RNA) where: Base-Base interactions energy: -81.813 where: short stacking energy: -60.834 Base-Backbone interact. energy: -1.910 local terms energy: -156.387436 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -258.509925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.509925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.509925 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -79.690 Base-Backbone interact. energy: 2.118 local terms energy: -137.383371 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -10.405 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -244.980657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.980657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.980657 (E_RNA) where: Base-Base interactions energy: -123.354 where: short stacking energy: -93.464 Base-Backbone interact. energy: 0.711 local terms energy: -122.336992 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -10.260 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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -743.228853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.228853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.228853 (E_RNA) where: Base-Base interactions energy: -500.438 where: short stacking energy: -225.657 Base-Backbone interact. energy: -0.225 local terms energy: -242.565473 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -711.508240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.508240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.508240 (E_RNA) where: Base-Base interactions energy: -482.636 where: short stacking energy: -204.268 Base-Backbone interact. energy: 1.485 local terms energy: -230.356867 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -53.105 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -673.018912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.018912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.018912 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -186.966 Base-Backbone interact. energy: 2.264 local terms energy: -242.223657 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -616.477756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.477756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.477756 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -187.109 Base-Backbone interact. energy: -1.108 local terms energy: -201.682033 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -592.915081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.915081 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -173.521 Base-Backbone interact. energy: -1.390 local terms energy: -208.411196 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -46.895 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -481.014798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.014798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.014798 (E_RNA) where: Base-Base interactions energy: -311.502 where: short stacking energy: -151.475 Base-Backbone interact. energy: -1.464 local terms energy: -168.048751 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -454.230293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.230293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.230293 (E_RNA) where: Base-Base interactions energy: -271.653 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.721 local terms energy: -181.856070 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -35.671 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: 144 Temperature: 1.250000 Total energy: -225.729962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.729962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.729962 (E_RNA) where: Base-Base interactions energy: -97.579 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.842 local terms energy: -127.309385 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: 1.741 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: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -266.967832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.967832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.967832 (E_RNA) where: Base-Base interactions energy: -123.267 where: short stacking energy: -87.777 Base-Backbone interact. energy: -0.804 local terms energy: -142.896205 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -16.166 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -243.031129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.031129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.031129 (E_RNA) where: Base-Base interactions energy: -118.244 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.059 local terms energy: -124.727861 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -752.743439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.743439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.743439 (E_RNA) where: Base-Base interactions energy: -517.790 where: short stacking energy: -234.665 Base-Backbone interact. energy: -0.534 local terms energy: -234.420208 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -69.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -713.659953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.659953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.659953 (E_RNA) where: Base-Base interactions energy: -490.368 where: short stacking energy: -202.358 Base-Backbone interact. energy: -0.528 local terms energy: -222.763889 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -49.652 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: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -657.578276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.578276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.578276 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -192.529 Base-Backbone interact. energy: -0.477 local terms energy: -217.135136 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -605.785753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.785753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785753 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -190.149 Base-Backbone interact. energy: 0.747 local terms energy: -202.164803 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -46.989 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -576.962175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962175 (E_RNA) where: Base-Base interactions energy: -365.618 where: short stacking energy: -176.396 Base-Backbone interact. energy: -0.219 local terms energy: -211.124805 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -515.073695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073695 (E_RNA) where: Base-Base interactions energy: -328.579 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.246 local terms energy: -186.249156 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -482.150077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.150077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.150077 (E_RNA) where: Base-Base interactions energy: -308.615 where: short stacking energy: -146.288 Base-Backbone interact. energy: 2.325 local terms energy: -175.860483 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -241.160317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.160317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.160317 (E_RNA) where: Base-Base interactions energy: -86.600 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.514 local terms energy: -154.046667 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -218.419209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.419209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.419209 (E_RNA) where: Base-Base interactions energy: -75.889 where: short stacking energy: -62.546 Base-Backbone interact. energy: -0.803 local terms energy: -141.727648 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: 2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -273.714423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.714423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.714423 (E_RNA) where: Base-Base interactions energy: -139.566 where: short stacking energy: -89.366 Base-Backbone interact. energy: -0.689 local terms energy: -133.459912 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -742.637377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.637377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.637377 (E_RNA) where: Base-Base interactions energy: -513.328 where: short stacking energy: -224.659 Base-Backbone interact. energy: -0.122 local terms energy: -229.187694 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -65.727 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -702.913291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.913291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.913291 (E_RNA) where: Base-Base interactions energy: -472.681 where: short stacking energy: -193.165 Base-Backbone interact. energy: -0.843 local terms energy: -229.388637 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -663.208126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.208126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.208126 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -190.030 Base-Backbone interact. energy: -0.824 local terms energy: -227.294949 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -595.467611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467611 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -185.020 Base-Backbone interact. energy: 1.014 local terms energy: -210.604981 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -598.498156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.498156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.498156 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -180.828 Base-Backbone interact. energy: 2.257 local terms energy: -194.761209 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -503.347575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.347575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.347575 (E_RNA) where: Base-Base interactions energy: -319.368 where: short stacking energy: -135.175 Base-Backbone interact. energy: 0.994 local terms energy: -184.973304 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -481.631372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.631372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.631372 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.252 local terms energy: -168.086159 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -215.408780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.408780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.408780 (E_RNA) where: Base-Base interactions energy: -101.424 where: short stacking energy: -88.224 Base-Backbone interact. energy: 1.671 local terms energy: -115.655168 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -298.648302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.648302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.648302 (E_RNA) where: Base-Base interactions energy: -148.706 where: short stacking energy: -97.529 Base-Backbone interact. energy: 0.369 local terms energy: -150.311599 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -17.286 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -193.492114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.492114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.492114 (E_RNA) where: Base-Base interactions energy: -65.450 where: short stacking energy: -58.403 Base-Backbone interact. energy: -0.241 local terms energy: -127.800287 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.413 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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -753.168968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.168968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.168968 (E_RNA) where: Base-Base interactions energy: -513.084 where: short stacking energy: -238.690 Base-Backbone interact. energy: -0.164 local terms energy: -239.920308 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -65.790 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -698.569475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.569475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.569475 (E_RNA) where: Base-Base interactions energy: -493.378 where: short stacking energy: -186.012 Base-Backbone interact. energy: -0.457 local terms energy: -204.733759 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -23.914 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -665.639090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.639090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.639090 (E_RNA) where: Base-Base interactions energy: -466.201 where: short stacking energy: -190.088 Base-Backbone interact. energy: -0.483 local terms energy: -198.954642 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.370 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: 147 Temperature: 1.050000 Total energy: -638.202080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.202080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.202080 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -195.880 Base-Backbone interact. energy: -0.226 local terms energy: -216.446953 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -599.765837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.765837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765837 (E_RNA) where: Base-Base interactions energy: -391.474 where: short stacking energy: -192.040 Base-Backbone interact. energy: 1.977 local terms energy: -210.268943 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -521.970238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.970238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.970238 (E_RNA) where: Base-Base interactions energy: -326.880 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.362 local terms energy: -194.728615 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -477.641595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.641595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.641595 (E_RNA) where: Base-Base interactions energy: -280.440 where: short stacking energy: -128.387 Base-Backbone interact. energy: -1.047 local terms energy: -196.154696 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -317.170649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.170649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.170649 (E_RNA) where: Base-Base interactions energy: -164.048 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.978 local terms energy: -152.144724 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -234.822635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.822635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.822635 (E_RNA) where: Base-Base interactions energy: -93.161 where: short stacking energy: -71.009 Base-Backbone interact. energy: -0.493 local terms energy: -141.168553 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -195.547035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.547035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.547035 (E_RNA) where: Base-Base interactions energy: -66.219 where: short stacking energy: -57.402 Base-Backbone interact. energy: 1.018 local terms energy: -130.345824 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: 5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -751.098767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.098767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.098767 (E_RNA) where: Base-Base interactions energy: -512.341 where: short stacking energy: -242.433 Base-Backbone interact. energy: -0.506 local terms energy: -238.251074 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -710.847081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.847081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.847081 (E_RNA) where: Base-Base interactions energy: -483.240 where: short stacking energy: -189.923 Base-Backbone interact. energy: -1.967 local terms energy: -225.639798 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -660.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.280788 (E_RNA) where: Base-Base interactions energy: -456.753 where: short stacking energy: -192.496 Base-Backbone interact. energy: -0.657 local terms energy: -202.870638 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -44.595 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: 148 Temperature: 1.050000 Total energy: -643.577545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.577545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.577545 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -187.992 Base-Backbone interact. energy: -1.505 local terms energy: -216.077738 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -50.004 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -603.189142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.189142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189142 (E_RNA) where: Base-Base interactions energy: -390.635 where: short stacking energy: -193.568 Base-Backbone interact. energy: 0.527 local terms energy: -213.081462 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -519.191712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.191712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.191712 (E_RNA) where: Base-Base interactions energy: -319.163 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.658 local terms energy: -199.370238 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -484.575746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.575746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575746 (E_RNA) where: Base-Base interactions energy: -287.576 where: short stacking energy: -144.581 Base-Backbone interact. energy: -1.697 local terms energy: -195.303009 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -331.084983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.084983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.084983 (E_RNA) where: Base-Base interactions energy: -189.711 where: short stacking energy: -87.683 Base-Backbone interact. energy: 0.251 local terms energy: -141.624826 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -218.396188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.396188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.396188 (E_RNA) where: Base-Base interactions energy: -76.883 where: short stacking energy: -75.303 Base-Backbone interact. energy: -0.455 local terms energy: -141.058121 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -207.886057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.886057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.886057 (E_RNA) where: Base-Base interactions energy: -74.575 where: short stacking energy: -47.715 Base-Backbone interact. energy: -0.783 local terms energy: -132.527576 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: 3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -767.777730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.777730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.777730 (E_RNA) where: Base-Base interactions energy: -517.307 where: short stacking energy: -225.814 Base-Backbone interact. energy: -0.303 local terms energy: -250.167939 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -67.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -690.471220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.471220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.471220 (E_RNA) where: Base-Base interactions energy: -469.720 where: short stacking energy: -201.122 Base-Backbone interact. energy: -1.386 local terms energy: -219.366008 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -45.336 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -642.961458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.961458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.961458 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -183.929 Base-Backbone interact. energy: -0.596 local terms energy: -212.954463 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -51.302 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -659.350262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.350262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.350262 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -211.373 Base-Backbone interact. energy: -0.493 local terms energy: -234.656310 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -620.896153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.896153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.896153 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -195.817 Base-Backbone interact. energy: -1.883 local terms energy: -208.457169 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -618.766282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.766282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.766282 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -168.411 Base-Backbone interact. energy: -1.411 local terms energy: -201.213354 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -50.869 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: 149 Temperature: 1.200000 Total energy: -436.341004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.341004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.341004 (E_RNA) where: Base-Base interactions energy: -290.125 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.477 local terms energy: -145.739528 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -340.453369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.453369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.453369 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -89.162 Base-Backbone interact. energy: -1.336 local terms energy: -145.365096 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -229.415034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.415034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.415034 (E_RNA) where: Base-Base interactions energy: -104.378 where: short stacking energy: -84.677 Base-Backbone interact. energy: 0.119 local terms energy: -125.156426 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -4.548 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: 149 Temperature: 1.350000 Total energy: -204.005496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.005496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.005496 (E_RNA) where: Base-Base interactions energy: -77.572 where: short stacking energy: -52.564 Base-Backbone interact. energy: 0.618 local terms energy: -127.051847 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -776.050601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.050601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.050601 (E_RNA) where: Base-Base interactions energy: -524.589 where: short stacking energy: -230.400 Base-Backbone interact. energy: -0.736 local terms energy: -250.724706 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -697.488099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.488099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.488099 (E_RNA) where: Base-Base interactions energy: -478.943 where: short stacking energy: -191.804 Base-Backbone interact. energy: -1.787 local terms energy: -216.757681 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -672.587067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.587067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.587067 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -195.694 Base-Backbone interact. energy: -1.334 local terms energy: -230.308009 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -57.347 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -629.769361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.769361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.769361 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -188.119 Base-Backbone interact. energy: -1.739 local terms energy: -197.685789 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -659.514554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.514554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.514554 (E_RNA) where: Base-Base interactions energy: -450.013 where: short stacking energy: -191.832 Base-Backbone interact. energy: -0.740 local terms energy: -208.761188 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -589.446710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446710 (E_RNA) where: Base-Base interactions energy: -401.996 where: short stacking energy: -188.021 Base-Backbone interact. energy: -0.216 local terms energy: -187.233910 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -51.191 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: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -396.054439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.054439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.054439 (E_RNA) where: Base-Base interactions energy: -220.126 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.435 local terms energy: -175.493438 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -339.953963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.953963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.953963 (E_RNA) where: Base-Base interactions energy: -171.913 where: short stacking energy: -106.504 Base-Backbone interact. energy: -0.480 local terms energy: -167.560991 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -19.788 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: 150 Temperature: 1.300000 Total energy: -228.731016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.731016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.731016 (E_RNA) where: Base-Base interactions energy: -80.601 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.619 local terms energy: -147.511120 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -4.221 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -223.395354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.395354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.395354 (E_RNA) where: Base-Base interactions energy: -113.925 where: short stacking energy: -82.780 Base-Backbone interact. energy: -0.584 local terms energy: -108.886665 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -763.536234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.536234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.536234 (E_RNA) where: Base-Base interactions energy: -528.437 where: short stacking energy: -225.706 Base-Backbone interact. energy: -1.401 local terms energy: -233.697842 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -65.614 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -696.567022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.567022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.567022 (E_RNA) where: Base-Base interactions energy: -481.219 where: short stacking energy: -200.220 Base-Backbone interact. energy: 2.378 local terms energy: -217.725938 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -55.148 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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -666.837339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.837339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.837339 (E_RNA) where: Base-Base interactions energy: -448.983 where: short stacking energy: -213.829 Base-Backbone interact. energy: -0.221 local terms energy: -217.633270 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -59.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -680.369822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.369822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.369822 (E_RNA) where: Base-Base interactions energy: -455.854 where: short stacking energy: -198.811 Base-Backbone interact. energy: -1.218 local terms energy: -223.297981 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -57.892 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -625.276018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.276018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.276018 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -180.887 Base-Backbone interact. energy: -1.137 local terms energy: -184.573099 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -42.520 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -621.887134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.887134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.887134 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -196.968 Base-Backbone interact. energy: -1.292 local terms energy: -205.237765 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -396.291611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.291611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.291611 (E_RNA) where: Base-Base interactions energy: -240.335 where: short stacking energy: -129.929 Base-Backbone interact. energy: 4.065 local terms energy: -160.021095 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -322.686290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.686290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.686290 (E_RNA) where: Base-Base interactions energy: -168.072 where: short stacking energy: -112.678 Base-Backbone interact. energy: 2.385 local terms energy: -156.998941 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -19.398 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -237.095094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.095094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.095094 (E_RNA) where: Base-Base interactions energy: -100.034 where: short stacking energy: -71.867 Base-Backbone interact. energy: -0.810 local terms energy: -136.250841 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -4.715 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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -245.924872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.924872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.924872 (E_RNA) where: Base-Base interactions energy: -106.807 where: short stacking energy: -65.452 Base-Backbone interact. energy: 3.749 local terms energy: -142.867163 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -775.849141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.849141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.849141 (E_RNA) where: Base-Base interactions energy: -533.850 where: short stacking energy: -231.326 Base-Backbone interact. energy: 2.015 local terms energy: -244.014845 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -68.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -714.452021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.452021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.452021 (E_RNA) where: Base-Base interactions energy: -491.165 where: short stacking energy: -193.378 Base-Backbone interact. energy: -2.041 local terms energy: -221.245977 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -681.054486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.054486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.054486 (E_RNA) where: Base-Base interactions energy: -471.580 where: short stacking energy: -185.458 Base-Backbone interact. energy: -1.095 local terms energy: -208.379997 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -642.932046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.932046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.932046 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -200.949 Base-Backbone interact. energy: -0.547 local terms energy: -224.495975 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -642.723517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.723517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.723517 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -172.774 Base-Backbone interact. energy: -2.829 local terms energy: -198.678036 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -47.270 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: 152 Temperature: 1.150000 Total energy: -576.998698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.998698 (E_RNA) where: Base-Base interactions energy: -379.193 where: short stacking energy: -188.475 Base-Backbone interact. energy: -0.515 local terms energy: -197.290445 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -399.135030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.135030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.135030 (E_RNA) where: Base-Base interactions energy: -260.586 where: short stacking energy: -124.340 Base-Backbone interact. energy: -0.321 local terms energy: -138.228106 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -327.368851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.368851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.368851 (E_RNA) where: Base-Base interactions energy: -168.439 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.365 local terms energy: -158.565561 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -15.527 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -243.644653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.644653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.644653 (E_RNA) where: Base-Base interactions energy: -99.890 where: short stacking energy: -71.672 Base-Backbone interact. energy: -0.548 local terms energy: -143.206489 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -189.109960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.109960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.109960 (E_RNA) where: Base-Base interactions energy: -64.905 where: short stacking energy: -60.998 Base-Backbone interact. energy: 2.945 local terms energy: -127.149775 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -3.179 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: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -761.375539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.375539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.375539 (E_RNA) where: Base-Base interactions energy: -511.103 where: short stacking energy: -219.217 Base-Backbone interact. energy: -1.795 local terms energy: -248.477862 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -708.001023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.001023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.001023 (E_RNA) where: Base-Base interactions energy: -484.241 where: short stacking energy: -199.205 Base-Backbone interact. energy: -1.204 local terms energy: -222.556065 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -693.456910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.456910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.456910 (E_RNA) where: Base-Base interactions energy: -481.588 where: short stacking energy: -196.099 Base-Backbone interact. energy: -0.285 local terms energy: -211.584127 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -658.699905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.699905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.699905 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -211.188 Base-Backbone interact. energy: -0.981 local terms energy: -221.667838 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -668.265103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.265103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.265103 (E_RNA) where: Base-Base interactions energy: -468.234 where: short stacking energy: -199.627 Base-Backbone interact. energy: -0.126 local terms energy: -199.904889 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -557.266943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266943 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -173.554 Base-Backbone interact. energy: 1.417 local terms energy: -181.198166 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -441.757544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.757544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.757544 (E_RNA) where: Base-Base interactions energy: -276.868 where: short stacking energy: -143.183 Base-Backbone interact. energy: -1.514 local terms energy: -163.374791 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -296.095018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.095018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.095018 (E_RNA) where: Base-Base interactions energy: -141.561 where: short stacking energy: -80.232 Base-Backbone interact. energy: -1.186 local terms energy: -153.348441 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -5.159 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -208.040392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.040392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.040392 (E_RNA) where: Base-Base interactions energy: -78.031 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.450 local terms energy: -129.560020 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: 0.859 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: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -212.067001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.067001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.067001 (E_RNA) where: Base-Base interactions energy: -74.116 where: short stacking energy: -72.308 Base-Backbone interact. energy: -0.994 local terms energy: -136.957053 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -5.819 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: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -741.137356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.137356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.137356 (E_RNA) where: Base-Base interactions energy: -505.885 where: short stacking energy: -234.570 Base-Backbone interact. energy: -0.361 local terms energy: -234.891409 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -694.545676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.545676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.545676 (E_RNA) where: Base-Base interactions energy: -484.358 where: short stacking energy: -186.308 Base-Backbone interact. energy: -1.978 local terms energy: -208.210180 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -33.485 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: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -702.040264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.040264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.040264 (E_RNA) where: Base-Base interactions energy: -490.006 where: short stacking energy: -193.792 Base-Backbone interact. energy: -0.280 local terms energy: -211.754311 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -44.638 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: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -653.034329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.034329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.034329 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -209.578 Base-Backbone interact. energy: 1.504 local terms energy: -227.046794 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -32.768 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -614.286899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.286899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.286899 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -174.383 Base-Backbone interact. energy: 1.701 local terms energy: -194.982651 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -43.223 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: 154 Temperature: 1.150000 Total energy: -539.248821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.248821 (E_RNA) where: Base-Base interactions energy: -358.745 where: short stacking energy: -172.637 Base-Backbone interact. energy: -1.857 local terms energy: -178.646806 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -406.566907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.566907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.566907 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -113.226 Base-Backbone interact. energy: 3.409 local terms energy: -164.383374 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -303.298821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.298821 (E_RNA) where: Base-Base interactions energy: -148.567 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.390 local terms energy: -154.342003 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -13.915 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -235.737893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.737893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.737893 (E_RNA) where: Base-Base interactions energy: -92.233 where: short stacking energy: -89.956 Base-Backbone interact. energy: 0.311 local terms energy: -143.815888 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -198.637328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.637328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.637328 (E_RNA) where: Base-Base interactions energy: -82.815 where: short stacking energy: -58.946 Base-Backbone interact. energy: -0.873 local terms energy: -114.948956 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: 8.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -734.665961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.665961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.665961 (E_RNA) where: Base-Base interactions energy: -491.446 where: short stacking energy: -227.176 Base-Backbone interact. energy: -0.465 local terms energy: -242.755125 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -727.765463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.765463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.765463 (E_RNA) where: Base-Base interactions energy: -503.683 where: short stacking energy: -205.330 Base-Backbone interact. energy: -0.737 local terms energy: -223.345875 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -683.374805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.374805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.374805 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -187.255 Base-Backbone interact. energy: -3.281 local terms energy: -215.794451 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -653.054562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.054562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.054562 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -195.596 Base-Backbone interact. energy: -1.223 local terms energy: -221.488820 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -58.467 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -577.210471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.210471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210471 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.959 local terms energy: -189.165449 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -527.232845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.232845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.232845 (E_RNA) where: Base-Base interactions energy: -320.089 where: short stacking energy: -158.719 Base-Backbone interact. energy: 1.777 local terms energy: -208.921274 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -391.058519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.058519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.058519 (E_RNA) where: Base-Base interactions energy: -230.724 where: short stacking energy: -121.439 Base-Backbone interact. energy: 2.075 local terms energy: -162.409528 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -17.557 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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -312.165461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.165461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.165461 (E_RNA) where: Base-Base interactions energy: -158.918 where: short stacking energy: -90.780 Base-Backbone interact. energy: 0.643 local terms energy: -153.890603 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -19.555 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -230.477752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.477752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.477752 (E_RNA) where: Base-Base interactions energy: -99.165 where: short stacking energy: -67.893 Base-Backbone interact. energy: 0.707 local terms energy: -132.020022 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -2.439 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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -198.506391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.506391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.506391 (E_RNA) where: Base-Base interactions energy: -64.333 where: short stacking energy: -58.052 Base-Backbone interact. energy: 0.690 local terms energy: -134.863664 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: 2.624 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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -739.492914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.492914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.492914 (E_RNA) where: Base-Base interactions energy: -510.053 where: short stacking energy: -232.186 Base-Backbone interact. energy: -0.187 local terms energy: -229.252752 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -67.544 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: 156 Temperature: 0.950000 Total energy: -714.696491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.696491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.696491 (E_RNA) where: Base-Base interactions energy: -487.305 where: short stacking energy: -213.951 Base-Backbone interact. energy: -0.487 local terms energy: -226.904240 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -686.620405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.620405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.620405 (E_RNA) where: Base-Base interactions energy: -461.951 where: short stacking energy: -182.604 Base-Backbone interact. energy: -0.966 local terms energy: -223.703533 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -638.279985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.279985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.279985 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -189.035 Base-Backbone interact. energy: 1.279 local terms energy: -215.452959 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -608.978931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.978931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.978931 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.405 local terms energy: -195.760801 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -523.469759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.469759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.469759 (E_RNA) where: Base-Base interactions energy: -340.320 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.612 local terms energy: -182.537389 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -323.874223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.874223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.874223 (E_RNA) where: Base-Base interactions energy: -164.768 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.734 local terms energy: -158.371987 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -20.357 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -295.609288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.609288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.609288 (E_RNA) where: Base-Base interactions energy: -161.056 where: short stacking energy: -83.664 Base-Backbone interact. energy: 0.279 local terms energy: -134.831550 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: 3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -269.898462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.898462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.898462 (E_RNA) where: Base-Base interactions energy: -121.641 where: short stacking energy: -89.028 Base-Backbone interact. energy: -1.648 local terms energy: -146.608594 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -26.566 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -186.050839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.050839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.050839 (E_RNA) where: Base-Base interactions energy: -68.120 where: short stacking energy: -59.899 Base-Backbone interact. energy: -0.010 local terms energy: -117.920089 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.731 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -734.570587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.570587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.570587 (E_RNA) where: Base-Base interactions energy: -504.196 where: short stacking energy: -222.032 Base-Backbone interact. energy: -0.388 local terms energy: -229.986812 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -734.935126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.935126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.935126 (E_RNA) where: Base-Base interactions energy: -500.973 where: short stacking energy: -213.800 Base-Backbone interact. energy: -1.127 local terms energy: -232.835205 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -694.446946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.446946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.446946 (E_RNA) where: Base-Base interactions energy: -489.175 where: short stacking energy: -195.433 Base-Backbone interact. energy: -1.376 local terms energy: -203.895240 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.892 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: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -648.375812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.375812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.375812 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -199.013 Base-Backbone interact. energy: 0.403 local terms energy: -228.781479 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -58.096 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: 157 Temperature: 1.100000 Total energy: -571.381711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.381711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381711 (E_RNA) where: Base-Base interactions energy: -389.848 where: short stacking energy: -148.949 Base-Backbone interact. energy: -1.722 local terms energy: -179.812046 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -33.520 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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -560.279139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.279139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279139 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -170.304 Base-Backbone interact. energy: 0.567 local terms energy: -190.615816 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.188 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -340.451847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.451847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.451847 (E_RNA) where: Base-Base interactions energy: -184.443 where: short stacking energy: -87.419 Base-Backbone interact. energy: -1.275 local terms energy: -154.734297 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -6.324 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: 157 Temperature: 1.250000 Total energy: -264.797469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.797469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.797469 (E_RNA) where: Base-Base interactions energy: -121.309 where: short stacking energy: -77.788 Base-Backbone interact. energy: -3.157 local terms energy: -140.332011 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -244.953802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.953802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.953802 (E_RNA) where: Base-Base interactions energy: -108.298 where: short stacking energy: -71.108 Base-Backbone interact. energy: 1.655 local terms energy: -138.310366 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -5.442 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: 157 Temperature: 1.350000 Total energy: -188.010667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.010667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.010667 (E_RNA) where: Base-Base interactions energy: -55.732 where: short stacking energy: -48.315 Base-Backbone interact. energy: 2.152 local terms energy: -134.429721 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: 5.357 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: 158 Temperature: 0.900000 Total energy: -742.324810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.324810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.324810 (E_RNA) where: Base-Base interactions energy: -514.847 where: short stacking energy: -224.434 Base-Backbone interact. energy: -0.438 local terms energy: -227.039865 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -57.976 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -724.947197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.947197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.947197 (E_RNA) where: Base-Base interactions energy: -503.603 where: short stacking energy: -217.100 Base-Backbone interact. energy: -1.246 local terms energy: -220.098788 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -28.071 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -702.726062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.726062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.726062 (E_RNA) where: Base-Base interactions energy: -482.899 where: short stacking energy: -197.336 Base-Backbone interact. energy: 1.185 local terms energy: -221.012545 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -642.472540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.472540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.472540 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -211.766 Base-Backbone interact. energy: -0.192 local terms energy: -231.856906 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -603.052601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.052601 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -175.362 Base-Backbone interact. energy: 0.243 local terms energy: -217.852717 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -586.682038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.682038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.682038 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -177.273 Base-Backbone interact. energy: -1.762 local terms energy: -181.423802 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -387.340366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.340366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.340366 (E_RNA) where: Base-Base interactions energy: -215.910 where: short stacking energy: -112.605 Base-Backbone interact. energy: 0.278 local terms energy: -171.708593 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -17.993 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -274.797998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.797998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.797998 (E_RNA) where: Base-Base interactions energy: -149.928 where: short stacking energy: -104.006 Base-Backbone interact. energy: 0.988 local terms energy: -125.857793 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -26.827 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -210.286531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.286531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.286531 (E_RNA) where: Base-Base interactions energy: -82.464 where: short stacking energy: -71.083 Base-Backbone interact. energy: -0.573 local terms energy: -127.249472 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -223.752563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.752563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.752563 (E_RNA) where: Base-Base interactions energy: -90.424 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.886 local terms energy: -132.442473 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -734.414018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.414018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.414018 (E_RNA) where: Base-Base interactions energy: -501.512 where: short stacking energy: -232.417 Base-Backbone interact. energy: 1.350 local terms energy: -234.252064 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -733.982364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.982364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.982364 (E_RNA) where: Base-Base interactions energy: -503.691 where: short stacking energy: -213.284 Base-Backbone interact. energy: -1.217 local terms energy: -229.075206 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -686.215232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.215232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.215232 (E_RNA) where: Base-Base interactions energy: -481.613 where: short stacking energy: -197.864 Base-Backbone interact. energy: -3.050 local terms energy: -201.551415 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -44.346 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -610.742509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742509 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -199.658 Base-Backbone interact. energy: -0.623 local terms energy: -207.070476 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -46.725 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: 159 Temperature: 1.100000 Total energy: -632.592372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.592372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.592372 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -200.743 Base-Backbone interact. energy: 0.678 local terms energy: -212.211268 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -56.318 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -527.078518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.078518 (E_RNA) where: Base-Base interactions energy: -351.760 where: short stacking energy: -158.949 Base-Backbone interact. energy: -2.339 local terms energy: -172.979666 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -350.171831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.171831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.171831 (E_RNA) where: Base-Base interactions energy: -172.693 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.163 local terms energy: -177.315765 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -19.888 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -308.475097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.475097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.475097 (E_RNA) where: Base-Base interactions energy: -148.197 where: short stacking energy: -91.743 Base-Backbone interact. energy: -2.741 local terms energy: -157.537495 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -225.511519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.511519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.511519 (E_RNA) where: Base-Base interactions energy: -79.217 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.576 local terms energy: -145.718844 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -228.027391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.027391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.027391 (E_RNA) where: Base-Base interactions energy: -91.587 where: short stacking energy: -57.905 Base-Backbone interact. energy: 0.797 local terms energy: -137.237047 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: 3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -746.467250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.467250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.467250 (E_RNA) where: Base-Base interactions energy: -513.357 where: short stacking energy: -212.816 Base-Backbone interact. energy: -2.124 local terms energy: -230.986383 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -733.208293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.208293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.208293 (E_RNA) where: Base-Base interactions energy: -500.046 where: short stacking energy: -217.707 Base-Backbone interact. energy: -0.428 local terms energy: -232.733847 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -30.768 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -691.596575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.596575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.596575 (E_RNA) where: Base-Base interactions energy: -483.729 where: short stacking energy: -200.769 Base-Backbone interact. energy: 4.928 local terms energy: -212.795778 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -652.024245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.024245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.024245 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -218.291 Base-Backbone interact. energy: 0.798 local terms energy: -203.073397 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -631.192207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.192207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.192207 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -198.574 Base-Backbone interact. energy: -0.802 local terms energy: -219.407535 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -453.524735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.524735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.524735 (E_RNA) where: Base-Base interactions energy: -281.510 where: short stacking energy: -130.652 Base-Backbone interact. energy: -0.765 local terms energy: -171.250291 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -368.241482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.241482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.241482 (E_RNA) where: Base-Base interactions energy: -199.013 where: short stacking energy: -123.742 Base-Backbone interact. energy: -1.482 local terms energy: -167.746895 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -278.408474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.408474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.408474 (E_RNA) where: Base-Base interactions energy: -129.778 where: short stacking energy: -78.894 Base-Backbone interact. energy: -2.024 local terms energy: -146.606548 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -5.756 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -234.103203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.103203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.103203 (E_RNA) where: Base-Base interactions energy: -106.728 where: short stacking energy: -79.585 Base-Backbone interact. energy: -0.362 local terms energy: -127.012845 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -228.569186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.569186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.569186 (E_RNA) where: Base-Base interactions energy: -80.502 where: short stacking energy: -52.025 Base-Backbone interact. energy: -0.557 local terms energy: -147.510028 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: 2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -751.369201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.369201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.369201 (E_RNA) where: Base-Base interactions energy: -520.015 where: short stacking energy: -222.614 Base-Backbone interact. energy: -1.014 local terms energy: -230.340028 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -726.561636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.561636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.561636 (E_RNA) where: Base-Base interactions energy: -495.888 where: short stacking energy: -222.024 Base-Backbone interact. energy: -0.323 local terms energy: -230.351098 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -62.549 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -667.986079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.986079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.986079 (E_RNA) where: Base-Base interactions energy: -452.855 where: short stacking energy: -181.920 Base-Backbone interact. energy: -0.249 local terms energy: -214.882207 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -635.170238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.170238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.170238 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -212.142 Base-Backbone interact. energy: -0.470 local terms energy: -212.359555 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -644.830494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.830494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.830494 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -193.308 Base-Backbone interact. energy: -0.919 local terms energy: -219.567721 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -488.718504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.718504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.718504 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -128.663 Base-Backbone interact. energy: -2.109 local terms energy: -184.091934 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -364.485435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.485435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.485435 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -102.737 Base-Backbone interact. energy: -1.231 local terms energy: -143.092392 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -9.790 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -320.395640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.395640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.395640 (E_RNA) where: Base-Base interactions energy: -165.953 where: short stacking energy: -104.357 Base-Backbone interact. energy: -0.981 local terms energy: -153.461947 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -209.287402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.287402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.287402 (E_RNA) where: Base-Base interactions energy: -90.932 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.252 local terms energy: -118.102832 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: 7.386 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: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -193.787771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.787771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.787771 (E_RNA) where: Base-Base interactions energy: -67.259 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.837 local terms energy: -125.691024 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: 5.760 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -754.509737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.509737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.509737 (E_RNA) where: Base-Base interactions energy: -531.722 where: short stacking energy: -209.652 Base-Backbone interact. energy: -0.272 local terms energy: -222.516106 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -56.737 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -739.345103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.345103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.345103 (E_RNA) where: Base-Base interactions energy: -499.116 where: short stacking energy: -233.324 Base-Backbone interact. energy: -1.151 local terms energy: -239.078188 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -70.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -688.694767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.694767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.694767 (E_RNA) where: Base-Base interactions energy: -465.607 where: short stacking energy: -191.550 Base-Backbone interact. energy: -2.056 local terms energy: -221.032417 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -622.610639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.610639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.610639 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -211.084 Base-Backbone interact. energy: -0.041 local terms energy: -217.690343 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -617.354715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.354715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.354715 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -180.919 Base-Backbone interact. energy: 0.065 local terms energy: -196.734281 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -53.688 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -449.646974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.646974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.646974 (E_RNA) where: Base-Base interactions energy: -272.805 where: short stacking energy: -123.885 Base-Backbone interact. energy: -0.914 local terms energy: -175.927480 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -374.018086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.018086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.018086 (E_RNA) where: Base-Base interactions energy: -223.896 where: short stacking energy: -97.334 Base-Backbone interact. energy: -1.464 local terms energy: -148.657715 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -10.365 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: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -276.827253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.827253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.827253 (E_RNA) where: Base-Base interactions energy: -133.725 where: short stacking energy: -85.320 Base-Backbone interact. energy: 0.021 local terms energy: -143.123407 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -224.727048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.727048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.727048 (E_RNA) where: Base-Base interactions energy: -90.954 where: short stacking energy: -62.595 Base-Backbone interact. energy: 2.946 local terms energy: -136.719264 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -196.939884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.939884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.939884 (E_RNA) where: Base-Base interactions energy: -62.467 where: short stacking energy: -53.599 Base-Backbone interact. energy: 0.130 local terms energy: -134.602456 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: 7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -755.316214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.316214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.316214 (E_RNA) where: Base-Base interactions energy: -511.036 where: short stacking energy: -222.611 Base-Backbone interact. energy: -0.439 local terms energy: -243.840555 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -743.019123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.019123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.019123 (E_RNA) where: Base-Base interactions energy: -506.457 where: short stacking energy: -229.156 Base-Backbone interact. energy: -0.338 local terms energy: -236.224500 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -691.280562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.280562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.280562 (E_RNA) where: Base-Base interactions energy: -464.091 where: short stacking energy: -203.713 Base-Backbone interact. energy: 0.934 local terms energy: -228.123668 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -624.156813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.156813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.156813 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -183.824 Base-Backbone interact. energy: 0.670 local terms energy: -205.534813 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -54.868 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: 163 Temperature: 1.100000 Total energy: -621.026545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.026545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.026545 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -192.633 Base-Backbone interact. energy: -1.620 local terms energy: -207.316908 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -416.516887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.516887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.516887 (E_RNA) where: Base-Base interactions energy: -236.687 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.681 local terms energy: -179.149581 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -20.870 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: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -364.210430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.210430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.210430 (E_RNA) where: Base-Base interactions energy: -199.277 where: short stacking energy: -106.266 Base-Backbone interact. energy: 0.488 local terms energy: -165.421608 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -280.189316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.189316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.189316 (E_RNA) where: Base-Base interactions energy: -129.540 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.462 local terms energy: -150.187392 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -230.554537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.554537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.554537 (E_RNA) where: Base-Base interactions energy: -100.110 where: short stacking energy: -57.243 Base-Backbone interact. energy: 3.103 local terms energy: -133.548113 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: 6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -220.889293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.889293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.889293 (E_RNA) where: Base-Base interactions energy: -82.483 where: short stacking energy: -81.892 Base-Backbone interact. energy: -1.700 local terms energy: -136.706675 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -755.403224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.403224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.403224 (E_RNA) where: Base-Base interactions energy: -528.213 where: short stacking energy: -214.974 Base-Backbone interact. energy: 1.813 local terms energy: -229.003492 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -722.640285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.640285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.640285 (E_RNA) where: Base-Base interactions energy: -490.562 where: short stacking energy: -216.316 Base-Backbone interact. energy: -1.657 local terms energy: -230.421659 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -62.822 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -670.900228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.900228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.900228 (E_RNA) where: Base-Base interactions energy: -441.808 where: short stacking energy: -191.042 Base-Backbone interact. energy: -0.266 local terms energy: -228.826353 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -53.898 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -612.687644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.687644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.687644 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -194.201 Base-Backbone interact. energy: -0.189 local terms energy: -203.892569 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -596.083392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.083392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083392 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -173.643 Base-Backbone interact. energy: 0.100 local terms energy: -196.975005 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -38.775 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -424.060738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.060738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.060738 (E_RNA) where: Base-Base interactions energy: -259.607 where: short stacking energy: -109.580 Base-Backbone interact. energy: 2.749 local terms energy: -167.202995 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -393.610649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.610649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.610649 (E_RNA) where: Base-Base interactions energy: -225.096 where: short stacking energy: -135.731 Base-Backbone interact. energy: 3.163 local terms energy: -171.677795 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -289.091510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.091510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.091510 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -101.085 Base-Backbone interact. energy: -0.326 local terms energy: -140.325069 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -232.296165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.296165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.296165 (E_RNA) where: Base-Base interactions energy: -101.321 where: short stacking energy: -62.601 Base-Backbone interact. energy: 0.475 local terms energy: -131.449371 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: 5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -215.973988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.973988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.973988 (E_RNA) where: Base-Base interactions energy: -68.820 where: short stacking energy: -61.083 Base-Backbone interact. energy: -0.883 local terms energy: -146.270702 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: 2.323 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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -761.904347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.904347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.904347 (E_RNA) where: Base-Base interactions energy: -525.387 where: short stacking energy: -210.116 Base-Backbone interact. energy: -0.631 local terms energy: -235.887127 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -61.919 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -733.645223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.645223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.645223 (E_RNA) where: Base-Base interactions energy: -508.321 where: short stacking energy: -233.411 Base-Backbone interact. energy: 0.318 local terms energy: -225.641501 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -674.022863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.022863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.022863 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -185.673 Base-Backbone interact. energy: -1.876 local terms energy: -225.663079 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -648.817487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.817487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.817487 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -188.454 Base-Backbone interact. energy: -0.709 local terms energy: -226.138660 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -561.648277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648277 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -171.157 Base-Backbone interact. energy: 0.744 local terms energy: -175.902219 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -44.222 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -430.709994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.709994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.709994 (E_RNA) where: Base-Base interactions energy: -248.888 where: short stacking energy: -135.651 Base-Backbone interact. energy: 0.138 local terms energy: -181.959410 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -357.433869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.433869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.433869 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -113.440 Base-Backbone interact. energy: -1.081 local terms energy: -161.161511 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -28.890 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: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -300.741573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.741573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.741573 (E_RNA) where: Base-Base interactions energy: -155.738 where: short stacking energy: -96.499 Base-Backbone interact. energy: 0.106 local terms energy: -145.109805 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -252.179580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.179580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.179580 (E_RNA) where: Base-Base interactions energy: -119.316 where: short stacking energy: -69.888 Base-Backbone interact. energy: -1.993 local terms energy: -130.870532 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: 5.118 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -208.950770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.950770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.950770 (E_RNA) where: Base-Base interactions energy: -70.905 where: short stacking energy: -60.571 Base-Backbone interact. energy: 0.562 local terms energy: -138.607934 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -760.713114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.713114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.713114 (E_RNA) where: Base-Base interactions energy: -530.429 where: short stacking energy: -215.724 Base-Backbone interact. energy: -1.768 local terms energy: -228.516367 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -745.200940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.200940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.200940 (E_RNA) where: Base-Base interactions energy: -506.631 where: short stacking energy: -232.449 Base-Backbone interact. energy: 1.236 local terms energy: -239.806063 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -34.845 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: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -670.110964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.110964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.110964 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -207.430 Base-Backbone interact. energy: -1.065 local terms energy: -227.418647 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -660.663713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.663713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.663713 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -189.340 Base-Backbone interact. energy: 0.283 local terms energy: -217.952389 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -557.895587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.895587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.895587 (E_RNA) where: Base-Base interactions energy: -364.959 where: short stacking energy: -154.918 Base-Backbone interact. energy: -1.125 local terms energy: -191.811549 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -37.212 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -454.738765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.738765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.738765 (E_RNA) where: Base-Base interactions energy: -270.355 where: short stacking energy: -128.069 Base-Backbone interact. energy: 1.467 local terms energy: -185.850571 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -306.904865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.904865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.904865 (E_RNA) where: Base-Base interactions energy: -142.278 where: short stacking energy: -99.881 Base-Backbone interact. energy: 2.045 local terms energy: -166.671877 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -319.275535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.275535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.275535 (E_RNA) where: Base-Base interactions energy: -144.331 where: short stacking energy: -73.649 Base-Backbone interact. energy: -3.328 local terms energy: -171.616035 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -262.070332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.070332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.070332 (E_RNA) where: Base-Base interactions energy: -131.172 where: short stacking energy: -98.197 Base-Backbone interact. energy: 0.436 local terms energy: -131.333936 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -8.039 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: 166 Temperature: 1.350000 Total energy: -240.110630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.110630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.110630 (E_RNA) where: Base-Base interactions energy: -111.359 where: short stacking energy: -67.433 Base-Backbone interact. energy: 0.969 local terms energy: -129.720579 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: 8.306 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -744.682489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.682489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.682489 (E_RNA) where: Base-Base interactions energy: -528.335 where: short stacking energy: -207.178 Base-Backbone interact. energy: -1.031 local terms energy: -215.317116 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -57.356 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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -731.668489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.668489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.668489 (E_RNA) where: Base-Base interactions energy: -499.054 where: short stacking energy: -229.326 Base-Backbone interact. energy: -0.775 local terms energy: -231.840037 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -63.448 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -667.427527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.427527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.427527 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -199.455 Base-Backbone interact. energy: -0.595 local terms energy: -230.662573 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -656.843522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.843522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.843522 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -206.733 Base-Backbone interact. energy: 2.072 local terms energy: -215.201248 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -582.280348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280348 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.475 local terms energy: -181.681426 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -43.725 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -438.784177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.784177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.784177 (E_RNA) where: Base-Base interactions energy: -264.582 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.729 local terms energy: -173.473967 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -304.166917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.166917 (E_RNA) where: Base-Base interactions energy: -137.977 where: short stacking energy: -89.368 Base-Backbone interact. energy: 0.126 local terms energy: -166.315433 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -306.758196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.758196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.758196 (E_RNA) where: Base-Base interactions energy: -164.209 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.793 local terms energy: -141.755312 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -269.923990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.923990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.923990 (E_RNA) where: Base-Base interactions energy: -140.345 where: short stacking energy: -86.218 Base-Backbone interact. energy: 2.784 local terms energy: -132.363609 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -13.070 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -222.389045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.389045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.389045 (E_RNA) where: Base-Base interactions energy: -92.708 where: short stacking energy: -66.992 Base-Backbone interact. energy: -0.839 local terms energy: -128.842259 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: 4.605 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -761.674535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.674535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.674535 (E_RNA) where: Base-Base interactions energy: -525.220 where: short stacking energy: -200.748 Base-Backbone interact. energy: -2.320 local terms energy: -234.134427 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -724.737880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.737880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.737880 (E_RNA) where: Base-Base interactions energy: -489.843 where: short stacking energy: -212.885 Base-Backbone interact. energy: 0.458 local terms energy: -235.352958 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -64.394 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: 168 Temperature: 1.000000 Total energy: -691.256427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.256427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.256427 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -221.174 Base-Backbone interact. energy: -0.453 local terms energy: -246.124418 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -652.419674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.419674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.419674 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -187.702 Base-Backbone interact. energy: -0.410 local terms energy: -216.441184 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -588.814152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.814152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.814152 (E_RNA) where: Base-Base interactions energy: -397.739 where: short stacking energy: -171.866 Base-Backbone interact. energy: 0.013 local terms energy: -191.088686 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -414.337744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.337744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.337744 (E_RNA) where: Base-Base interactions energy: -251.683 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.172 local terms energy: -162.482870 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -278.409326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.409326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.409326 (E_RNA) where: Base-Base interactions energy: -125.591 where: short stacking energy: -85.279 Base-Backbone interact. energy: -0.363 local terms energy: -152.455707 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -325.383574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.383574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.383574 (E_RNA) where: Base-Base interactions energy: -169.827 where: short stacking energy: -105.474 Base-Backbone interact. energy: 0.043 local terms energy: -155.599494 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -30.364 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: 168 Temperature: 1.300000 Total energy: -221.870751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.870751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.870751 (E_RNA) where: Base-Base interactions energy: -77.883 where: short stacking energy: -60.584 Base-Backbone interact. energy: 0.619 local terms energy: -144.606108 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -23.564 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -196.666161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.666161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.666161 (E_RNA) where: Base-Base interactions energy: -82.867 where: short stacking energy: -69.427 Base-Backbone interact. energy: 1.059 local terms energy: -114.858311 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: 8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -762.359750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.359750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.359750 (E_RNA) where: Base-Base interactions energy: -522.912 where: short stacking energy: -224.004 Base-Backbone interact. energy: -0.918 local terms energy: -238.529589 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -56.696 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -720.168259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.168259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.168259 (E_RNA) where: Base-Base interactions energy: -482.270 where: short stacking energy: -223.811 Base-Backbone interact. energy: -0.779 local terms energy: -237.120042 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -66.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -664.752963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.752963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.752963 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -214.458 Base-Backbone interact. energy: -0.505 local terms energy: -231.319024 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -639.560987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.560987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.560987 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -187.614 Base-Backbone interact. energy: -0.662 local terms energy: -213.743537 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -53.902 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -589.364920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.364920 (E_RNA) where: Base-Base interactions energy: -391.258 where: short stacking energy: -175.449 Base-Backbone interact. energy: 3.792 local terms energy: -201.899100 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -43.274 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -453.873930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.873930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873930 (E_RNA) where: Base-Base interactions energy: -298.075 where: short stacking energy: -127.919 Base-Backbone interact. energy: 0.324 local terms energy: -156.122423 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -286.661392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.661392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.661392 (E_RNA) where: Base-Base interactions energy: -135.502 where: short stacking energy: -90.357 Base-Backbone interact. energy: 0.560 local terms energy: -151.719676 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -324.942002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.942002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.942002 (E_RNA) where: Base-Base interactions energy: -170.378 where: short stacking energy: -99.544 Base-Backbone interact. energy: 0.245 local terms energy: -154.808408 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -211.037067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.037067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.037067 (E_RNA) where: Base-Base interactions energy: -91.255 where: short stacking energy: -80.644 Base-Backbone interact. energy: 0.524 local terms energy: -120.306137 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -199.566966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.566966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.566966 (E_RNA) where: Base-Base interactions energy: -79.790 where: short stacking energy: -51.201 Base-Backbone interact. energy: -2.515 local terms energy: -117.261741 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: 13.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -756.040708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.040708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.040708 (E_RNA) where: Base-Base interactions energy: -518.414 where: short stacking energy: -222.975 Base-Backbone interact. energy: -0.867 local terms energy: -236.760120 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -713.710221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.710221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.710221 (E_RNA) where: Base-Base interactions energy: -461.781 where: short stacking energy: -221.502 Base-Backbone interact. energy: -0.008 local terms energy: -251.921157 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -671.309551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.309551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.309551 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -217.475 Base-Backbone interact. energy: -2.352 local terms energy: -224.178440 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -60.350 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -639.053169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.053169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.053169 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -185.113 Base-Backbone interact. energy: -1.389 local terms energy: -207.380203 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -569.645464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645464 (E_RNA) where: Base-Base interactions energy: -357.186 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.422 local terms energy: -212.038239 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -487.623860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.623860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.623860 (E_RNA) where: Base-Base interactions energy: -310.243 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.674 local terms energy: -176.706075 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -331.064265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.064265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.064265 (E_RNA) where: Base-Base interactions energy: -164.313 where: short stacking energy: -116.431 Base-Backbone interact. energy: -0.733 local terms energy: -166.018796 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -280.575779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.575779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.575779 (E_RNA) where: Base-Base interactions energy: -124.644 where: short stacking energy: -84.931 Base-Backbone interact. energy: -1.406 local terms energy: -154.526164 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -7.002 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: 170 Temperature: 1.300000 Total energy: -219.513140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.513140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.513140 (E_RNA) where: Base-Base interactions energy: -82.820 where: short stacking energy: -67.913 Base-Backbone interact. energy: -1.448 local terms energy: -135.245725 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -205.978665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.978665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.978665 (E_RNA) where: Base-Base interactions energy: -82.687 where: short stacking energy: -66.456 Base-Backbone interact. energy: 0.544 local terms energy: -123.836095 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: 6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -762.025242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.025242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.025242 (E_RNA) where: Base-Base interactions energy: -538.473 where: short stacking energy: -210.559 Base-Backbone interact. energy: 0.393 local terms energy: -223.944781 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -57.481 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -714.630052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.630052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.630052 (E_RNA) where: Base-Base interactions energy: -474.418 where: short stacking energy: -229.552 Base-Backbone interact. energy: -0.407 local terms energy: -239.805428 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -66.120 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -668.363092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.363092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.363092 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -221.156 Base-Backbone interact. energy: -0.325 local terms energy: -226.324300 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -32.653 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -670.263176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.263176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.263176 (E_RNA) where: Base-Base interactions energy: -444.723 where: short stacking energy: -195.311 Base-Backbone interact. energy: -0.932 local terms energy: -224.608423 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -570.370476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.370476 (E_RNA) where: Base-Base interactions energy: -360.333 where: short stacking energy: -166.477 Base-Backbone interact. energy: 0.293 local terms energy: -210.331105 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -486.371328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.371328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.371328 (E_RNA) where: Base-Base interactions energy: -318.146 where: short stacking energy: -148.640 Base-Backbone interact. energy: -1.116 local terms energy: -167.109685 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -325.960985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.960985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.960985 (E_RNA) where: Base-Base interactions energy: -162.336 where: short stacking energy: -83.516 Base-Backbone interact. energy: 0.865 local terms energy: -164.490039 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -282.465269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.465269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.465269 (E_RNA) where: Base-Base interactions energy: -148.480 where: short stacking energy: -110.175 Base-Backbone interact. energy: 0.564 local terms energy: -134.549452 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -14.571 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -228.117142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.117142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.117142 (E_RNA) where: Base-Base interactions energy: -89.748 where: short stacking energy: -55.529 Base-Backbone interact. energy: 1.288 local terms energy: -139.657894 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -217.402019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.402019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.402019 (E_RNA) where: Base-Base interactions energy: -80.338 where: short stacking energy: -75.956 Base-Backbone interact. energy: -1.561 local terms energy: -135.503629 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -769.048529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.048529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.048529 (E_RNA) where: Base-Base interactions energy: -528.462 where: short stacking energy: -206.218 Base-Backbone interact. energy: -0.948 local terms energy: -239.638561 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -64.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -727.393470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.393470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.393470 (E_RNA) where: Base-Base interactions energy: -474.774 where: short stacking energy: -223.741 Base-Backbone interact. energy: -0.906 local terms energy: -251.713866 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -68.313 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -693.827672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.827672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.827672 (E_RNA) where: Base-Base interactions energy: -467.666 where: short stacking energy: -197.565 Base-Backbone interact. energy: -0.531 local terms energy: -225.630390 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -59.735 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: 172 Temperature: 1.050000 Total energy: -642.154226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.154226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.154226 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -195.977 Base-Backbone interact. energy: -0.337 local terms energy: -222.620251 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -34.115 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -515.254884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.254884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.254884 (E_RNA) where: Base-Base interactions energy: -309.258 where: short stacking energy: -170.240 Base-Backbone interact. energy: -1.762 local terms energy: -204.234943 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -38.443 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -493.711799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.711799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.711799 (E_RNA) where: Base-Base interactions energy: -304.188 where: short stacking energy: -159.311 Base-Backbone interact. energy: -1.922 local terms energy: -187.601680 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -281.275046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.275046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.275046 (E_RNA) where: Base-Base interactions energy: -128.901 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.466 local terms energy: -151.907980 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -296.249129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.249129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.249129 (E_RNA) where: Base-Base interactions energy: -148.901 where: short stacking energy: -79.415 Base-Backbone interact. energy: 0.440 local terms energy: -147.788635 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -274.776220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.776220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.776220 (E_RNA) where: Base-Base interactions energy: -135.164 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.346 local terms energy: -139.266502 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -215.883385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.883385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.883385 (E_RNA) where: Base-Base interactions energy: -71.179 where: short stacking energy: -63.033 Base-Backbone interact. energy: -0.148 local terms energy: -144.556226 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -12.854 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -763.234461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.234461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.234461 (E_RNA) where: Base-Base interactions energy: -525.747 where: short stacking energy: -216.460 Base-Backbone interact. energy: 1.193 local terms energy: -238.680501 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -721.505948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.505948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.505948 (E_RNA) where: Base-Base interactions energy: -492.851 where: short stacking energy: -207.631 Base-Backbone interact. energy: -0.285 local terms energy: -228.369840 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -682.625846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.625846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.625846 (E_RNA) where: Base-Base interactions energy: -465.830 where: short stacking energy: -210.629 Base-Backbone interact. energy: 0.346 local terms energy: -217.142617 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -638.558957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.558957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.558957 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -200.935 Base-Backbone interact. energy: -1.793 local terms energy: -214.910519 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -56.954 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -505.915888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.915888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.915888 (E_RNA) where: Base-Base interactions energy: -317.135 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.169 local terms energy: -188.612110 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -483.282477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.282477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.282477 (E_RNA) where: Base-Base interactions energy: -285.244 where: short stacking energy: -129.380 Base-Backbone interact. energy: -0.587 local terms energy: -197.451360 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -33.598 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -313.801891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.801891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.801891 (E_RNA) where: Base-Base interactions energy: -137.191 where: short stacking energy: -95.872 Base-Backbone interact. energy: -1.192 local terms energy: -175.418928 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -311.054446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.054446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.054446 (E_RNA) where: Base-Base interactions energy: -157.196 where: short stacking energy: -81.572 Base-Backbone interact. energy: 0.635 local terms energy: -154.493402 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -321.819705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.819705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.819705 (E_RNA) where: Base-Base interactions energy: -164.307 where: short stacking energy: -83.093 Base-Backbone interact. energy: -1.188 local terms energy: -156.325205 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -207.140343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.140343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.140343 (E_RNA) where: Base-Base interactions energy: -78.002 where: short stacking energy: -76.162 Base-Backbone interact. energy: 0.362 local terms energy: -129.500590 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -760.313598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.313598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.313598 (E_RNA) where: Base-Base interactions energy: -531.619 where: short stacking energy: -231.699 Base-Backbone interact. energy: -0.396 local terms energy: -228.298700 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -722.043332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.043332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.043332 (E_RNA) where: Base-Base interactions energy: -479.134 where: short stacking energy: -232.092 Base-Backbone interact. energy: -1.353 local terms energy: -241.556604 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -65.320 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -700.104333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.104333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.104333 (E_RNA) where: Base-Base interactions energy: -463.089 where: short stacking energy: -216.836 Base-Backbone interact. energy: -1.275 local terms energy: -235.740316 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -59.322 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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -643.140627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.140627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.140627 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -195.587 Base-Backbone interact. energy: -0.172 local terms energy: -214.267949 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -47.931 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: 174 Temperature: 1.100000 Total energy: -542.554269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.554269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.554269 (E_RNA) where: Base-Base interactions energy: -361.757 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.316 local terms energy: -180.481008 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -473.038058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.038058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.038058 (E_RNA) where: Base-Base interactions energy: -291.677 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.612 local terms energy: -180.748825 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -326.227294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.227294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.227294 (E_RNA) where: Base-Base interactions energy: -168.959 where: short stacking energy: -111.454 Base-Backbone interact. energy: 1.137 local terms energy: -158.405393 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -13.959 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: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -308.967144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.967144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.967144 (E_RNA) where: Base-Base interactions energy: -153.344 where: short stacking energy: -98.067 Base-Backbone interact. energy: 0.594 local terms energy: -156.217927 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -326.781565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.781565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.781565 (E_RNA) where: Base-Base interactions energy: -170.925 where: short stacking energy: -74.801 Base-Backbone interact. energy: 2.738 local terms energy: -158.594377 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -211.039068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.039068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.039068 (E_RNA) where: Base-Base interactions energy: -75.308 where: short stacking energy: -61.989 Base-Backbone interact. energy: -1.173 local terms energy: -134.557915 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -757.569349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.569349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.569349 (E_RNA) where: Base-Base interactions energy: -522.441 where: short stacking energy: -221.017 Base-Backbone interact. energy: 0.316 local terms energy: -235.443896 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -61.284 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: 175 Temperature: 0.950000 Total energy: -724.867677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.867677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.867677 (E_RNA) where: Base-Base interactions energy: -501.174 where: short stacking energy: -214.871 Base-Backbone interact. energy: -0.921 local terms energy: -222.772205 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -30.381 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -694.202975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.202975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.202975 (E_RNA) where: Base-Base interactions energy: -457.415 where: short stacking energy: -208.096 Base-Backbone interact. energy: -0.510 local terms energy: -236.278631 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -58.516 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -621.880334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.880334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.880334 (E_RNA) where: Base-Base interactions energy: -413.525 where: short stacking energy: -210.443 Base-Backbone interact. energy: -0.734 local terms energy: -207.621022 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -51.627 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -573.376524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.376524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376524 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -170.248 Base-Backbone interact. energy: 0.160 local terms energy: -188.058373 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -483.212952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.212952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.212952 (E_RNA) where: Base-Base interactions energy: -286.873 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.431 local terms energy: -195.908946 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -310.604421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.604421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.604421 (E_RNA) where: Base-Base interactions energy: -169.867 where: short stacking energy: -76.154 Base-Backbone interact. energy: 0.587 local terms energy: -141.323760 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -354.819790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.819790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.819790 (E_RNA) where: Base-Base interactions energy: -183.904 where: short stacking energy: -104.436 Base-Backbone interact. energy: -2.242 local terms energy: -168.673912 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -271.007378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.007378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.007378 (E_RNA) where: Base-Base interactions energy: -129.013 where: short stacking energy: -89.305 Base-Backbone interact. energy: 1.463 local terms energy: -143.457286 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -10.635 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -202.948900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.948900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.948900 (E_RNA) where: Base-Base interactions energy: -79.358 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.183 local terms energy: -123.407285 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: 5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -739.348524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.348524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.348524 (E_RNA) where: Base-Base interactions energy: -505.323 where: short stacking energy: -222.587 Base-Backbone interact. energy: -1.007 local terms energy: -233.018318 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -60.819 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -724.383835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.383835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.383835 (E_RNA) where: Base-Base interactions energy: -490.895 where: short stacking energy: -205.538 Base-Backbone interact. energy: 1.485 local terms energy: -234.973325 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -35.998 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -686.840523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.840523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.840523 (E_RNA) where: Base-Base interactions energy: -463.463 where: short stacking energy: -211.436 Base-Backbone interact. energy: -0.109 local terms energy: -223.268808 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -628.460879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.460879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.460879 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -200.091 Base-Backbone interact. energy: -1.130 local terms energy: -223.428891 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -55.441 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: 176 Temperature: 1.100000 Total energy: -564.065897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.065897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.065897 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -153.423 Base-Backbone interact. energy: -2.260 local terms energy: -163.649287 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -29.219 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -500.782259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.782259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782259 (E_RNA) where: Base-Base interactions energy: -318.190 where: short stacking energy: -132.813 Base-Backbone interact. energy: 0.485 local terms energy: -183.077649 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -382.546820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.546820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.546820 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -110.510 Base-Backbone interact. energy: -0.704 local terms energy: -169.565225 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -341.368878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.368878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.368878 (E_RNA) where: Base-Base interactions energy: -189.758 where: short stacking energy: -118.122 Base-Backbone interact. energy: 3.628 local terms energy: -155.238729 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -23.207 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -204.024765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.024765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.024765 (E_RNA) where: Base-Base interactions energy: -73.342 where: short stacking energy: -59.937 Base-Backbone interact. energy: -0.065 local terms energy: -130.617716 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -209.273366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.273366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.273366 (E_RNA) where: Base-Base interactions energy: -107.717 where: short stacking energy: -56.735 Base-Backbone interact. energy: -0.758 local terms energy: -100.797547 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: 9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -750.729659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.729659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.729659 (E_RNA) where: Base-Base interactions energy: -503.151 where: short stacking energy: -225.875 Base-Backbone interact. energy: -0.678 local terms energy: -246.901229 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -735.133479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.133479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.133479 (E_RNA) where: Base-Base interactions energy: -516.315 where: short stacking energy: -207.533 Base-Backbone interact. energy: -0.788 local terms energy: -218.030237 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -679.832210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.832210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.832210 (E_RNA) where: Base-Base interactions energy: -468.348 where: short stacking energy: -202.529 Base-Backbone interact. energy: -2.259 local terms energy: -209.225646 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -628.849870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.849870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.849870 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -184.745 Base-Backbone interact. energy: -0.453 local terms energy: -211.179623 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.611 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -556.887991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887991 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.479 local terms energy: -204.660515 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -516.735814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.735814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.735814 (E_RNA) where: Base-Base interactions energy: -325.200 where: short stacking energy: -161.784 Base-Backbone interact. energy: -1.101 local terms energy: -190.434254 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -46.005 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -365.931308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.931308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.931308 (E_RNA) where: Base-Base interactions energy: -198.376 where: short stacking energy: -119.087 Base-Backbone interact. energy: -0.647 local terms energy: -166.907444 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -17.405 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -248.451501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.451501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.451501 (E_RNA) where: Base-Base interactions energy: -101.648 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.622 local terms energy: -146.181919 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -280.924833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.924833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.924833 (E_RNA) where: Base-Base interactions energy: -138.665 where: short stacking energy: -86.503 Base-Backbone interact. energy: -0.322 local terms energy: -141.937746 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -8.920 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: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -203.104022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.104022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.104022 (E_RNA) where: Base-Base interactions energy: -78.699 where: short stacking energy: -73.850 Base-Backbone interact. energy: 1.218 local terms energy: -125.622634 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -737.605536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.605536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.605536 (E_RNA) where: Base-Base interactions energy: -514.098 where: short stacking energy: -193.191 Base-Backbone interact. energy: -0.509 local terms energy: -222.998061 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -732.831943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.831943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.831943 (E_RNA) where: Base-Base interactions energy: -498.711 where: short stacking energy: -227.140 Base-Backbone interact. energy: -0.624 local terms energy: -233.497037 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -63.342 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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -694.882537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.882537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.882537 (E_RNA) where: Base-Base interactions energy: -465.795 where: short stacking energy: -225.053 Base-Backbone interact. energy: -1.806 local terms energy: -227.281981 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -652.731866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.731866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.731866 (E_RNA) where: Base-Base interactions energy: -451.496 where: short stacking energy: -198.117 Base-Backbone interact. energy: 0.063 local terms energy: -201.298436 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -50.781 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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -556.788887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788887 (E_RNA) where: Base-Base interactions energy: -366.134 where: short stacking energy: -158.506 Base-Backbone interact. energy: 1.219 local terms energy: -191.874133 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -542.410499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.410499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410499 (E_RNA) where: Base-Base interactions energy: -347.695 where: short stacking energy: -167.115 Base-Backbone interact. energy: 0.882 local terms energy: -195.597821 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -42.549 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -391.911947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.911947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.911947 (E_RNA) where: Base-Base interactions energy: -212.583 where: short stacking energy: -99.415 Base-Backbone interact. energy: 3.247 local terms energy: -182.576242 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -237.221270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.221270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.221270 (E_RNA) where: Base-Base interactions energy: -103.696 where: short stacking energy: -72.774 Base-Backbone interact. energy: 0.240 local terms energy: -133.764662 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.598 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -237.361433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.361433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.361433 (E_RNA) where: Base-Base interactions energy: -100.687 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.062 local terms energy: -136.612525 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -274.726448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.726448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.726448 (E_RNA) where: Base-Base interactions energy: -138.668 where: short stacking energy: -87.026 Base-Backbone interact. energy: -1.250 local terms energy: -134.808676 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -737.200039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.200039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.200039 (E_RNA) where: Base-Base interactions energy: -520.990 where: short stacking energy: -196.219 Base-Backbone interact. energy: -0.726 local terms energy: -215.484151 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -44.086 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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -724.215049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.215049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.215049 (E_RNA) where: Base-Base interactions energy: -491.843 where: short stacking energy: -199.515 Base-Backbone interact. energy: -0.636 local terms energy: -231.735898 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -58.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -718.681665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.681665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.681665 (E_RNA) where: Base-Base interactions energy: -479.694 where: short stacking energy: -227.308 Base-Backbone interact. energy: -0.349 local terms energy: -238.639270 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -663.338078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.338078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.338078 (E_RNA) where: Base-Base interactions energy: -451.276 where: short stacking energy: -212.561 Base-Backbone interact. energy: -1.021 local terms energy: -211.041075 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -30.574 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: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -559.859459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.859459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.859459 (E_RNA) where: Base-Base interactions energy: -361.903 where: short stacking energy: -160.068 Base-Backbone interact. energy: 0.079 local terms energy: -198.035295 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -43.511 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -565.626647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.626647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.626647 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -166.433 Base-Backbone interact. energy: 0.222 local terms energy: -198.619301 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -381.710357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.710357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.710357 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -90.268 Base-Backbone interact. energy: 1.182 local terms energy: -161.353508 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -250.037632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.037632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.037632 (E_RNA) where: Base-Base interactions energy: -105.836 where: short stacking energy: -89.630 Base-Backbone interact. energy: -1.063 local terms energy: -143.138244 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -211.322537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.322537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.322537 (E_RNA) where: Base-Base interactions energy: -72.544 where: short stacking energy: -61.669 Base-Backbone interact. energy: 0.996 local terms energy: -139.773813 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -28.331 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -192.720374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.720374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.720374 (E_RNA) where: Base-Base interactions energy: -82.226 where: short stacking energy: -62.081 Base-Backbone interact. energy: -0.686 local terms energy: -109.808266 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -758.637568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.637568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.637568 (E_RNA) where: Base-Base interactions energy: -536.372 where: short stacking energy: -210.738 Base-Backbone interact. energy: 0.845 local terms energy: -223.110952 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -23.902 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -694.637656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.637656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.637656 (E_RNA) where: Base-Base interactions energy: -464.343 where: short stacking energy: -193.013 Base-Backbone interact. energy: -2.001 local terms energy: -228.293757 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -705.670920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.670920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.670920 (E_RNA) where: Base-Base interactions energy: -474.832 where: short stacking energy: -216.218 Base-Backbone interact. energy: -1.890 local terms energy: -228.948624 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -631.545724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.545724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.545724 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -188.944 Base-Backbone interact. energy: -0.114 local terms energy: -207.582752 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -583.529748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.529748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529748 (E_RNA) where: Base-Base interactions energy: -378.822 where: short stacking energy: -195.234 Base-Backbone interact. energy: -0.360 local terms energy: -204.348176 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -538.817989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.817989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.817989 (E_RNA) where: Base-Base interactions energy: -337.937 where: short stacking energy: -157.369 Base-Backbone interact. energy: 0.044 local terms energy: -200.924841 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -37.105 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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -369.841235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.841235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.841235 (E_RNA) where: Base-Base interactions energy: -205.384 where: short stacking energy: -99.555 Base-Backbone interact. energy: -2.168 local terms energy: -162.289072 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -265.372931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.372931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.372931 (E_RNA) where: Base-Base interactions energy: -126.795 where: short stacking energy: -81.143 Base-Backbone interact. energy: -0.928 local terms energy: -137.650407 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -235.482929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.482929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.482929 (E_RNA) where: Base-Base interactions energy: -101.107 where: short stacking energy: -92.064 Base-Backbone interact. energy: 0.942 local terms energy: -135.317816 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -8.800 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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -218.709279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.709279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.709279 (E_RNA) where: Base-Base interactions energy: -93.526 where: short stacking energy: -59.311 Base-Backbone interact. energy: -0.353 local terms energy: -124.830613 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -743.951500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.951500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.951500 (E_RNA) where: Base-Base interactions energy: -524.674 where: short stacking energy: -202.208 Base-Backbone interact. energy: 1.220 local terms energy: -220.497252 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -719.738383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.738383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.738383 (E_RNA) where: Base-Base interactions energy: -475.501 where: short stacking energy: -216.253 Base-Backbone interact. energy: -1.216 local terms energy: -243.020503 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -679.959098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.959098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.959098 (E_RNA) where: Base-Base interactions energy: -472.581 where: short stacking energy: -215.705 Base-Backbone interact. energy: -0.758 local terms energy: -206.619866 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -27.062 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -635.937889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.937889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.937889 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -193.866 Base-Backbone interact. energy: 1.950 local terms energy: -224.992381 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -575.409709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.409709 (E_RNA) where: Base-Base interactions energy: -364.415 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.874 local terms energy: -210.120610 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -517.121949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.121949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.121949 (E_RNA) where: Base-Base interactions energy: -330.404 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.029 local terms energy: -186.689709 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -367.958857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.958857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.958857 (E_RNA) where: Base-Base interactions energy: -210.614 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.427 local terms energy: -156.917240 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -246.807141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.807141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.807141 (E_RNA) where: Base-Base interactions energy: -106.569 where: short stacking energy: -86.730 Base-Backbone interact. energy: 1.633 local terms energy: -141.870913 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -11.041 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: 181 Temperature: 1.300000 Total energy: -214.617644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.617644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.617644 (E_RNA) where: Base-Base interactions energy: -86.444 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.640 local terms energy: -127.533478 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.549 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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -203.495923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.495923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.495923 (E_RNA) where: Base-Base interactions energy: -63.897 where: short stacking energy: -57.571 Base-Backbone interact. energy: -0.307 local terms energy: -139.292358 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -739.202292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.202292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.202292 (E_RNA) where: Base-Base interactions energy: -500.986 where: short stacking energy: -220.493 Base-Backbone interact. energy: -0.703 local terms energy: -237.513001 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -64.594 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: 182 Temperature: 0.950000 Total energy: -725.623385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.623385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.623385 (E_RNA) where: Base-Base interactions energy: -507.516 where: short stacking energy: -195.980 Base-Backbone interact. energy: -0.736 local terms energy: -217.371211 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -685.661400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.661400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.661400 (E_RNA) where: Base-Base interactions energy: -457.469 where: short stacking energy: -202.889 Base-Backbone interact. energy: 0.593 local terms energy: -228.785594 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -599.662188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.662188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662188 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -176.318 Base-Backbone interact. energy: -0.486 local terms energy: -213.951695 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -581.883205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883205 (E_RNA) where: Base-Base interactions energy: -391.123 where: short stacking energy: -178.632 Base-Backbone interact. energy: 0.041 local terms energy: -190.800872 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -41.920 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -500.910241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.910241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.910241 (E_RNA) where: Base-Base interactions energy: -313.421 where: short stacking energy: -149.771 Base-Backbone interact. energy: 1.163 local terms energy: -188.651672 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -374.043832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.043832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.043832 (E_RNA) where: Base-Base interactions energy: -201.035 where: short stacking energy: -111.818 Base-Backbone interact. energy: -3.146 local terms energy: -169.863415 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -263.799945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.799945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799945 (E_RNA) where: Base-Base interactions energy: -115.033 where: short stacking energy: -67.931 Base-Backbone interact. energy: -0.117 local terms energy: -148.650214 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -212.849176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.849176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.849176 (E_RNA) where: Base-Base interactions energy: -89.990 where: short stacking energy: -88.915 Base-Backbone interact. energy: 0.264 local terms energy: -123.123494 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -191.801000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.801000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.801000 (E_RNA) where: Base-Base interactions energy: -64.779 where: short stacking energy: -64.814 Base-Backbone interact. energy: -1.198 local terms energy: -125.823549 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -5.239 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: 183 Temperature: 0.900000 Total energy: -735.960351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.960351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.960351 (E_RNA) where: Base-Base interactions energy: -487.159 where: short stacking energy: -231.731 Base-Backbone interact. energy: -0.111 local terms energy: -248.690170 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -65.937 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -734.646792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.646792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.646792 (E_RNA) where: Base-Base interactions energy: -506.570 where: short stacking energy: -204.558 Base-Backbone interact. energy: 0.469 local terms energy: -228.546312 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -53.943 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: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -672.836595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.836595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.836595 (E_RNA) where: Base-Base interactions energy: -455.318 where: short stacking energy: -184.689 Base-Backbone interact. energy: -2.973 local terms energy: -214.544822 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -605.946507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.946507 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -191.002 Base-Backbone interact. energy: 0.831 local terms energy: -207.096811 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -47.728 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -602.822015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.822015 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.659 local terms energy: -227.491989 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -479.694216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.694216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.694216 (E_RNA) where: Base-Base interactions energy: -299.687 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.945 local terms energy: -179.062053 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -391.964470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.964470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.964470 (E_RNA) where: Base-Base interactions energy: -218.023 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.855 local terms energy: -173.087350 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -253.071052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.071052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.071052 (E_RNA) where: Base-Base interactions energy: -110.605 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.643 local terms energy: -141.823557 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -259.639435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.639435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.639435 (E_RNA) where: Base-Base interactions energy: -120.113 where: short stacking energy: -77.310 Base-Backbone interact. energy: -1.187 local terms energy: -138.339245 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: 0.040 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -209.723549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.723549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.723549 (E_RNA) where: Base-Base interactions energy: -73.485 where: short stacking energy: -59.907 Base-Backbone interact. energy: -0.616 local terms energy: -135.621702 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: 2.928 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: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -741.488241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.488241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.488241 (E_RNA) where: Base-Base interactions energy: -493.814 where: short stacking energy: -236.966 Base-Backbone interact. energy: -0.025 local terms energy: -247.648802 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -69.259 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -737.197346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.197346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.197346 (E_RNA) where: Base-Base interactions energy: -516.736 where: short stacking energy: -215.769 Base-Backbone interact. energy: -0.873 local terms energy: -219.588695 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -680.610345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.610345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.610345 (E_RNA) where: Base-Base interactions energy: -463.352 where: short stacking energy: -189.879 Base-Backbone interact. energy: -1.067 local terms energy: -216.191862 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -624.187454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.187454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.187454 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -194.735 Base-Backbone interact. energy: 0.194 local terms energy: -218.434618 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -597.948497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.948497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.948497 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -175.953 Base-Backbone interact. energy: -0.991 local terms energy: -204.564917 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -475.638324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.638324 (E_RNA) where: Base-Base interactions energy: -291.668 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.269 local terms energy: -183.701892 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -30.426 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -397.364009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.364009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.364009 (E_RNA) where: Base-Base interactions energy: -245.129 where: short stacking energy: -123.372 Base-Backbone interact. energy: -0.862 local terms energy: -151.373428 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -251.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.984460 (E_RNA) where: Base-Base interactions energy: -125.670 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.852 local terms energy: -125.462690 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: 5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -248.211852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.211852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.211852 (E_RNA) where: Base-Base interactions energy: -108.826 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.243 local terms energy: -139.142668 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -211.890257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.890257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.890257 (E_RNA) where: Base-Base interactions energy: -74.511 where: short stacking energy: -51.567 Base-Backbone interact. energy: -0.333 local terms energy: -137.045745 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -20.679 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: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -747.164120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.164120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.164120 (E_RNA) where: Base-Base interactions energy: -513.393 where: short stacking energy: -228.153 Base-Backbone interact. energy: -0.427 local terms energy: -233.344978 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -741.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.909672 (E_RNA) where: Base-Base interactions energy: -516.305 where: short stacking energy: -207.806 Base-Backbone interact. energy: -0.217 local terms energy: -225.388359 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -668.001658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.001658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.001658 (E_RNA) where: Base-Base interactions energy: -453.552 where: short stacking energy: -206.120 Base-Backbone interact. energy: -0.565 local terms energy: -213.885461 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -594.460801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460801 (E_RNA) where: Base-Base interactions energy: -374.674 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.498 local terms energy: -219.289326 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -550.635813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.635813 (E_RNA) where: Base-Base interactions energy: -342.563 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.724 local terms energy: -207.348324 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -41.199 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: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -478.108151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.108151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.108151 (E_RNA) where: Base-Base interactions energy: -302.050 where: short stacking energy: -133.965 Base-Backbone interact. energy: 1.765 local terms energy: -177.823058 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -413.882697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.882697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.882697 (E_RNA) where: Base-Base interactions energy: -249.656 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.067 local terms energy: -164.160488 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -29.374 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -262.993875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.993875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.993875 (E_RNA) where: Base-Base interactions energy: -109.683 where: short stacking energy: -90.518 Base-Backbone interact. energy: 1.504 local terms energy: -154.814937 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -218.900011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.900011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.900011 (E_RNA) where: Base-Base interactions energy: -88.936 where: short stacking energy: -72.363 Base-Backbone interact. energy: -0.463 local terms energy: -129.501015 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -4.089 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -217.568351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.568351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.568351 (E_RNA) where: Base-Base interactions energy: -84.054 where: short stacking energy: -63.584 Base-Backbone interact. energy: -0.698 local terms energy: -132.815602 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -756.272165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.272165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.272165 (E_RNA) where: Base-Base interactions energy: -532.448 where: short stacking energy: -209.639 Base-Backbone interact. energy: -0.404 local terms energy: -223.419763 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -717.035861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.035861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.035861 (E_RNA) where: Base-Base interactions energy: -491.651 where: short stacking energy: -215.189 Base-Backbone interact. energy: -0.963 local terms energy: -224.422085 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -610.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855761 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -200.046 Base-Backbone interact. energy: 1.934 local terms energy: -227.534378 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -645.861542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.861542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.861542 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -183.647 Base-Backbone interact. energy: 1.221 local terms energy: -216.555142 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -552.897758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.897758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897758 (E_RNA) where: Base-Base interactions energy: -343.972 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.229 local terms energy: -208.696920 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -467.136028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.136028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.136028 (E_RNA) where: Base-Base interactions energy: -296.263 where: short stacking energy: -143.004 Base-Backbone interact. energy: 0.596 local terms energy: -171.469153 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -27.406 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -398.987989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.987989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.987989 (E_RNA) where: Base-Base interactions energy: -235.982 where: short stacking energy: -111.022 Base-Backbone interact. energy: 1.541 local terms energy: -164.546375 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -258.178939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.178939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.178939 (E_RNA) where: Base-Base interactions energy: -101.487 where: short stacking energy: -84.027 Base-Backbone interact. energy: 6.804 local terms energy: -163.495728 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -220.597655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.597655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.597655 (E_RNA) where: Base-Base interactions energy: -80.921 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.423 local terms energy: -139.254289 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -200.061645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.061645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.061645 (E_RNA) where: Base-Base interactions energy: -78.731 where: short stacking energy: -58.066 Base-Backbone interact. energy: -3.596 local terms energy: -117.734583 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: 2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -763.698971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.698971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.698971 (E_RNA) where: Base-Base interactions energy: -528.435 where: short stacking energy: -204.254 Base-Backbone interact. energy: -0.812 local terms energy: -234.451640 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -58.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -724.006537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.006537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.006537 (E_RNA) where: Base-Base interactions energy: -490.108 where: short stacking energy: -227.978 Base-Backbone interact. energy: -1.253 local terms energy: -232.645408 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -70.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -629.942424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.942424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.942424 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -215.421 Base-Backbone interact. energy: -0.460 local terms energy: -221.906341 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -669.179837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.179837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.179837 (E_RNA) where: Base-Base interactions energy: -457.574 where: short stacking energy: -205.014 Base-Backbone interact. energy: -1.323 local terms energy: -210.283130 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -24.584 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -569.582287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582287 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.599 local terms energy: -187.735640 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -36.083 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -459.213709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.213709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.213709 (E_RNA) where: Base-Base interactions energy: -274.645 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.352 local terms energy: -184.216040 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -387.077808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.077808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.077808 (E_RNA) where: Base-Base interactions energy: -225.991 where: short stacking energy: -129.416 Base-Backbone interact. energy: -0.778 local terms energy: -160.308233 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -24.816 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -210.205215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.205215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.205215 (E_RNA) where: Base-Base interactions energy: -79.602 where: short stacking energy: -71.096 Base-Backbone interact. energy: -0.989 local terms energy: -129.613911 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -214.719098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.719098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.719098 (E_RNA) where: Base-Base interactions energy: -97.851 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.402 local terms energy: -116.466387 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: 13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -206.382793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.382793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.382793 (E_RNA) where: Base-Base interactions energy: -73.492 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.760 local terms energy: -132.129961 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -10.183 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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -743.639567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.639567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.639567 (E_RNA) where: Base-Base interactions energy: -500.209 where: short stacking energy: -234.765 Base-Backbone interact. energy: -0.754 local terms energy: -242.676879 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -67.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -746.866545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.866545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.866545 (E_RNA) where: Base-Base interactions energy: -535.768 where: short stacking energy: -201.030 Base-Backbone interact. energy: -0.776 local terms energy: -210.322371 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -51.940 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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -671.286556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.286556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.286556 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -220.070 Base-Backbone interact. energy: -0.444 local terms energy: -223.406824 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -32.976 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -664.275260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.275260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.275260 (E_RNA) where: Base-Base interactions energy: -452.645 where: short stacking energy: -199.226 Base-Backbone interact. energy: -0.769 local terms energy: -210.861141 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -587.276499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.276499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276499 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -179.304 Base-Backbone interact. energy: -0.326 local terms energy: -203.999700 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -448.921582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.921582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.921582 (E_RNA) where: Base-Base interactions energy: -269.357 where: short stacking energy: -136.726 Base-Backbone interact. energy: -1.896 local terms energy: -177.668558 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -405.138926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.138926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.138926 (E_RNA) where: Base-Base interactions energy: -239.261 where: short stacking energy: -121.580 Base-Backbone interact. energy: 0.673 local terms energy: -166.551292 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -26.421 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -228.387338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.387338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.387338 (E_RNA) where: Base-Base interactions energy: -89.429 where: short stacking energy: -84.070 Base-Backbone interact. energy: 0.215 local terms energy: -139.172552 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -12.432 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -225.366430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.366430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.366430 (E_RNA) where: Base-Base interactions energy: -120.204 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.723 local terms energy: -104.439526 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -6.460 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -198.709821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.709821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.709821 (E_RNA) where: Base-Base interactions energy: -77.418 where: short stacking energy: -73.479 Base-Backbone interact. energy: 2.848 local terms energy: -124.139314 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: 0.116 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -738.850203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.850203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.850203 (E_RNA) where: Base-Base interactions energy: -500.874 where: short stacking energy: -233.325 Base-Backbone interact. energy: -0.126 local terms energy: -237.850707 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -749.438727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.438727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.438727 (E_RNA) where: Base-Base interactions energy: -527.508 where: short stacking energy: -214.146 Base-Backbone interact. energy: -1.004 local terms energy: -220.926551 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -57.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -695.454936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.454936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.454936 (E_RNA) where: Base-Base interactions energy: -464.821 where: short stacking energy: -213.403 Base-Backbone interact. energy: -2.245 local terms energy: -228.389291 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -649.844688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.844688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.844688 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -172.280 Base-Backbone interact. energy: -1.472 local terms energy: -200.742209 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -576.446090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.446090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.446090 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -172.648 Base-Backbone interact. energy: -1.015 local terms energy: -206.687879 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -48.088 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -447.517753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.517753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.517753 (E_RNA) where: Base-Base interactions energy: -263.848 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.783 local terms energy: -182.887401 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -33.128 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -389.539451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.539451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.539451 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.375 local terms energy: -169.317931 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -254.323708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.323708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.323708 (E_RNA) where: Base-Base interactions energy: -116.898 where: short stacking energy: -77.214 Base-Backbone interact. energy: 0.076 local terms energy: -137.501743 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -222.442844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.442844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.442844 (E_RNA) where: Base-Base interactions energy: -88.019 where: short stacking energy: -65.684 Base-Backbone interact. energy: 0.139 local terms energy: -134.563034 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: 9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -190.697944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.697944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.697944 (E_RNA) where: Base-Base interactions energy: -64.565 where: short stacking energy: -63.619 Base-Backbone interact. energy: 0.094 local terms energy: -126.226081 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: 3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -757.354520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.354520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.354520 (E_RNA) where: Base-Base interactions energy: -526.720 where: short stacking energy: -223.973 Base-Backbone interact. energy: -0.869 local terms energy: -229.765707 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -58.704 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -734.435970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.435970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.435970 (E_RNA) where: Base-Base interactions energy: -503.089 where: short stacking energy: -224.175 Base-Backbone interact. energy: -0.118 local terms energy: -231.229161 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -69.127 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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -672.440331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.440331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.440331 (E_RNA) where: Base-Base interactions energy: -463.634 where: short stacking energy: -193.583 Base-Backbone interact. energy: -1.692 local terms energy: -207.114548 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -56.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -642.899588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.899588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.899588 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -177.428 Base-Backbone interact. energy: -0.686 local terms energy: -225.220065 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -55.833 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -573.954187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.954187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954187 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.530 local terms energy: -189.045781 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -517.750378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.750378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.750378 (E_RNA) where: Base-Base interactions energy: -332.067 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.598 local terms energy: -185.085911 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -379.010422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.010422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.010422 (E_RNA) where: Base-Base interactions energy: -214.662 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.267 local terms energy: -164.081522 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -16.638 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -291.364549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.364549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.364549 (E_RNA) where: Base-Base interactions energy: -141.541 where: short stacking energy: -84.669 Base-Backbone interact. energy: 0.182 local terms energy: -150.005337 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -215.295832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.295832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.295832 (E_RNA) where: Base-Base interactions energy: -77.872 where: short stacking energy: -75.540 Base-Backbone interact. energy: 0.812 local terms energy: -138.235896 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -217.403935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.403935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.403935 (E_RNA) where: Base-Base interactions energy: -107.354 where: short stacking energy: -69.221 Base-Backbone interact. energy: 0.292 local terms energy: -110.342171 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: 3.499 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -754.482825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.482825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.482825 (E_RNA) where: Base-Base interactions energy: -512.163 where: short stacking energy: -207.038 Base-Backbone interact. energy: 0.246 local terms energy: -242.565428 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -52.544 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: 191 Temperature: 0.950000 Total energy: -738.042330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.042330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.042330 (E_RNA) where: Base-Base interactions energy: -503.905 where: short stacking energy: -231.086 Base-Backbone interact. energy: -0.618 local terms energy: -233.519243 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -63.132 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -682.829564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.829564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.829564 (E_RNA) where: Base-Base interactions energy: -469.736 where: short stacking energy: -195.721 Base-Backbone interact. energy: 0.057 local terms energy: -213.150630 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -653.228333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.228333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.228333 (E_RNA) where: Base-Base interactions energy: -427.091 where: short stacking energy: -196.952 Base-Backbone interact. energy: -1.497 local terms energy: -224.640388 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -601.274745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.274745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.274745 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -182.442 Base-Backbone interact. energy: -0.679 local terms energy: -198.223196 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -46.606 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -511.538433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.538433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.538433 (E_RNA) where: Base-Base interactions energy: -335.677 where: short stacking energy: -138.816 Base-Backbone interact. energy: 0.121 local terms energy: -175.982698 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -347.343424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.343424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.343424 (E_RNA) where: Base-Base interactions energy: -188.478 where: short stacking energy: -112.727 Base-Backbone interact. energy: 1.761 local terms energy: -160.626286 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -267.217417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.217417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.217417 (E_RNA) where: Base-Base interactions energy: -122.401 where: short stacking energy: -66.790 Base-Backbone interact. energy: 0.145 local terms energy: -144.960955 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -220.409407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.409407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.409407 (E_RNA) where: Base-Base interactions energy: -82.508 where: short stacking energy: -72.749 Base-Backbone interact. energy: -0.949 local terms energy: -136.952946 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -192.228974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.228974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.228974 (E_RNA) where: Base-Base interactions energy: -70.446 where: short stacking energy: -48.097 Base-Backbone interact. energy: -0.415 local terms energy: -121.367866 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: 11.820 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -750.518946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.518946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.518946 (E_RNA) where: Base-Base interactions energy: -512.505 where: short stacking energy: -230.170 Base-Backbone interact. energy: -0.484 local terms energy: -237.530537 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -65.682 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -742.233040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.233040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.233040 (E_RNA) where: Base-Base interactions energy: -513.595 where: short stacking energy: -221.587 Base-Backbone interact. energy: -1.279 local terms energy: -227.359402 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -666.736921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.736921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.736921 (E_RNA) where: Base-Base interactions energy: -455.254 where: short stacking energy: -190.752 Base-Backbone interact. energy: -0.494 local terms energy: -210.988432 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -59.029 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: 192 Temperature: 1.050000 Total energy: -655.622321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.622321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.622321 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -202.769 Base-Backbone interact. energy: -1.010 local terms energy: -216.928399 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -54.579 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: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -572.461850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.461850 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -179.745 Base-Backbone interact. energy: 0.274 local terms energy: -209.038842 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -45.519 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -515.915727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.915727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.915727 (E_RNA) where: Base-Base interactions energy: -336.687 where: short stacking energy: -140.091 Base-Backbone interact. energy: -2.281 local terms energy: -176.947957 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -383.942195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.942195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.942195 (E_RNA) where: Base-Base interactions energy: -224.153 where: short stacking energy: -127.905 Base-Backbone interact. energy: -0.698 local terms energy: -159.090938 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -254.760928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.760928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.760928 (E_RNA) where: Base-Base interactions energy: -115.968 where: short stacking energy: -82.977 Base-Backbone interact. energy: -1.212 local terms energy: -137.580559 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -223.524872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.524872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.524872 (E_RNA) where: Base-Base interactions energy: -82.335 where: short stacking energy: -60.484 Base-Backbone interact. energy: -1.025 local terms energy: -140.165578 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -209.289168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.289168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.289168 (E_RNA) where: Base-Base interactions energy: -72.491 where: short stacking energy: -58.885 Base-Backbone interact. energy: -1.276 local terms energy: -135.522397 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -0.807 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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -749.572030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.572030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.572030 (E_RNA) where: Base-Base interactions energy: -503.621 where: short stacking energy: -232.430 Base-Backbone interact. energy: 2.138 local terms energy: -248.089020 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -749.919765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.919765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.919765 (E_RNA) where: Base-Base interactions energy: -511.985 where: short stacking energy: -213.568 Base-Backbone interact. energy: -0.222 local terms energy: -237.713096 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -60.414 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -671.699247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.699247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.699247 (E_RNA) where: Base-Base interactions energy: -467.611 where: short stacking energy: -187.879 Base-Backbone interact. energy: -1.159 local terms energy: -202.929525 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -660.507082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.507082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.507082 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -209.241 Base-Backbone interact. energy: -0.553 local terms energy: -213.859888 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -25.533 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -587.498019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.498019 (E_RNA) where: Base-Base interactions energy: -381.560 where: short stacking energy: -193.458 Base-Backbone interact. energy: -0.176 local terms energy: -205.762455 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -513.504078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.504078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.504078 (E_RNA) where: Base-Base interactions energy: -333.878 where: short stacking energy: -141.932 Base-Backbone interact. energy: -1.933 local terms energy: -177.692490 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -386.649299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.649299 (E_RNA) where: Base-Base interactions energy: -223.888 where: short stacking energy: -104.301 Base-Backbone interact. energy: -1.675 local terms energy: -161.085778 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -296.855087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.855087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.855087 (E_RNA) where: Base-Base interactions energy: -154.818 where: short stacking energy: -89.856 Base-Backbone interact. energy: 3.697 local terms energy: -145.734116 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -8.168 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -207.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.853649 (E_RNA) where: Base-Base interactions energy: -80.022 where: short stacking energy: -79.130 Base-Backbone interact. energy: 1.039 local terms energy: -128.870900 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -191.050737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.050737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.050737 (E_RNA) where: Base-Base interactions energy: -59.671 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.855 local terms energy: -130.525247 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: 0.097 tors. eta vs tors. theta energy: 3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -749.308469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.308469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.308469 (E_RNA) where: Base-Base interactions energy: -516.742 where: short stacking energy: -225.889 Base-Backbone interact. energy: 0.491 local terms energy: -233.057163 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -63.091 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: 194 Temperature: 0.950000 Total energy: -720.539949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.539949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.539949 (E_RNA) where: Base-Base interactions energy: -489.579 where: short stacking energy: -224.066 Base-Backbone interact. energy: -0.281 local terms energy: -230.680184 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -61.283 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -655.760650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.760650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.760650 (E_RNA) where: Base-Base interactions energy: -450.493 where: short stacking energy: -189.145 Base-Backbone interact. energy: 0.182 local terms energy: -205.449876 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -655.467497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.467497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.467497 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -205.894 Base-Backbone interact. energy: -0.717 local terms energy: -214.974807 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -604.611527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611527 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -197.730 Base-Backbone interact. energy: 0.210 local terms energy: -215.859444 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -54.530 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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -525.358321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.358321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.358321 (E_RNA) where: Base-Base interactions energy: -334.944 where: short stacking energy: -130.868 Base-Backbone interact. energy: -1.837 local terms energy: -188.576841 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -373.031809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.031809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.031809 (E_RNA) where: Base-Base interactions energy: -211.931 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.083 local terms energy: -161.017413 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -281.388702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.388702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.388702 (E_RNA) where: Base-Base interactions energy: -131.553 where: short stacking energy: -91.217 Base-Backbone interact. energy: 0.006 local terms energy: -149.841947 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -232.480931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.480931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.480931 (E_RNA) where: Base-Base interactions energy: -115.699 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.074 local terms energy: -116.707626 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -5.797 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -194.410659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.410659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.410659 (E_RNA) where: Base-Base interactions energy: -74.624 where: short stacking energy: -53.488 Base-Backbone interact. energy: -1.468 local terms energy: -118.319010 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.295 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: 195 Temperature: 0.900000 Total energy: -753.938407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.938407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.938407 (E_RNA) where: Base-Base interactions energy: -511.763 where: short stacking energy: -234.054 Base-Backbone interact. energy: -0.715 local terms energy: -241.460390 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -725.882453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.882453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.882453 (E_RNA) where: Base-Base interactions energy: -483.987 where: short stacking energy: -221.117 Base-Backbone interact. energy: -0.417 local terms energy: -241.478549 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -72.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -672.008840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.008840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.008840 (E_RNA) where: Base-Base interactions energy: -450.993 where: short stacking energy: -197.130 Base-Backbone interact. energy: 0.077 local terms energy: -221.092572 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -619.588982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.588982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.588982 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -202.148 Base-Backbone interact. energy: -0.790 local terms energy: -191.391832 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -56.140 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -634.402330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.402330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.402330 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -193.137 Base-Backbone interact. energy: -0.720 local terms energy: -213.649347 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -550.435657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.435657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435657 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -146.054 Base-Backbone interact. energy: -1.198 local terms energy: -185.849135 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -32.619 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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -436.375688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.375688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.375688 (E_RNA) where: Base-Base interactions energy: -271.268 where: short stacking energy: -121.806 Base-Backbone interact. energy: -1.087 local terms energy: -164.020827 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -26.183 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: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -274.202969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.202969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.202969 (E_RNA) where: Base-Base interactions energy: -124.108 where: short stacking energy: -64.836 Base-Backbone interact. energy: 0.709 local terms energy: -150.803792 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -219.824433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.824433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.824433 (E_RNA) where: Base-Base interactions energy: -91.660 where: short stacking energy: -67.192 Base-Backbone interact. energy: 0.459 local terms energy: -128.623345 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: 6.548 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: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -208.379664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.379664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.379664 (E_RNA) where: Base-Base interactions energy: -71.833 where: short stacking energy: -70.927 Base-Backbone interact. energy: -2.556 local terms energy: -133.990557 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.884 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -759.357291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.357291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.357291 (E_RNA) where: Base-Base interactions energy: -513.490 where: short stacking energy: -230.994 Base-Backbone interact. energy: -0.914 local terms energy: -244.953881 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -67.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -735.324091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.324091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.324091 (E_RNA) where: Base-Base interactions energy: -509.687 where: short stacking energy: -218.495 Base-Backbone interact. energy: -1.215 local terms energy: -224.422842 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -57.891 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -653.410930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.410930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.410930 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -177.498 Base-Backbone interact. energy: -1.239 local terms energy: -208.743255 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -41.712 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -642.543620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.543620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.543620 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -202.001 Base-Backbone interact. energy: -0.614 local terms energy: -213.727843 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -660.184259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.184259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.184259 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -204.166 Base-Backbone interact. energy: -0.822 local terms energy: -212.406893 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -600.497779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.497779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497779 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.225 local terms energy: -200.656862 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -378.026512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.026512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.026512 (E_RNA) where: Base-Base interactions energy: -209.664 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.306 local terms energy: -168.056783 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -269.870180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.870180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.870180 (E_RNA) where: Base-Base interactions energy: -132.871 where: short stacking energy: -83.020 Base-Backbone interact. energy: -0.722 local terms energy: -136.277506 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -211.793108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.793108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.793108 (E_RNA) where: Base-Base interactions energy: -75.835 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.329 local terms energy: -135.629119 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.263 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -224.311631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.311631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.311631 (E_RNA) where: Base-Base interactions energy: -93.619 where: short stacking energy: -61.256 Base-Backbone interact. energy: 0.785 local terms energy: -131.477937 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -727.248755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.248755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.248755 (E_RNA) where: Base-Base interactions energy: -477.704 where: short stacking energy: -216.675 Base-Backbone interact. energy: -0.509 local terms energy: -249.036316 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -739.916180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.916180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.916180 (E_RNA) where: Base-Base interactions energy: -502.742 where: short stacking energy: -209.703 Base-Backbone interact. energy: -0.175 local terms energy: -236.999373 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -55.193 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -673.997930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.997930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.997930 (E_RNA) where: Base-Base interactions energy: -463.591 where: short stacking energy: -181.479 Base-Backbone interact. energy: 0.428 local terms energy: -210.834787 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -47.046 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: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -670.691721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.691721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.691721 (E_RNA) where: Base-Base interactions energy: -449.358 where: short stacking energy: -208.972 Base-Backbone interact. energy: 0.405 local terms energy: -221.738374 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -623.511753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.511753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.511753 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -182.529 Base-Backbone interact. energy: -1.427 local terms energy: -213.186726 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -585.638303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.638303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.638303 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -168.098 Base-Backbone interact. energy: -1.124 local terms energy: -197.491144 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -49.543 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -387.606062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.606062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.606062 (E_RNA) where: Base-Base interactions energy: -226.589 where: short stacking energy: -98.525 Base-Backbone interact. energy: 2.305 local terms energy: -163.321317 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -18.723 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -289.865667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.865667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.865667 (E_RNA) where: Base-Base interactions energy: -144.942 where: short stacking energy: -94.310 Base-Backbone interact. energy: -1.002 local terms energy: -143.921659 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -14.522 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -211.466147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.466147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.466147 (E_RNA) where: Base-Base interactions energy: -73.865 where: short stacking energy: -55.033 Base-Backbone interact. energy: -0.866 local terms energy: -136.734965 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: 8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -197.814065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.814065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.814065 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -69.744 Base-Backbone interact. energy: -1.384 local terms energy: -126.686517 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -759.118930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.118930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.118930 (E_RNA) where: Base-Base interactions energy: -534.986 where: short stacking energy: -218.095 Base-Backbone interact. energy: -1.196 local terms energy: -222.936431 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -732.746683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.746683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.746683 (E_RNA) where: Base-Base interactions energy: -493.566 where: short stacking energy: -217.557 Base-Backbone interact. energy: -0.407 local terms energy: -238.773367 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -67.223 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: 198 Temperature: 1.000000 Total energy: -659.937894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.937894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.937894 (E_RNA) where: Base-Base interactions energy: -461.724 where: short stacking energy: -181.778 Base-Backbone interact. energy: 3.840 local terms energy: -202.053856 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.167 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: 198 Temperature: 1.050000 Total energy: -649.516651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.516651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.516651 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -203.302 Base-Backbone interact. energy: -0.871 local terms energy: -222.058688 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -37.331 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -601.167242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.167242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167242 (E_RNA) where: Base-Base interactions energy: -390.435 where: short stacking energy: -183.565 Base-Backbone interact. energy: -0.850 local terms energy: -209.881406 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -54.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -537.767176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.767176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.767176 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -139.910 Base-Backbone interact. energy: -2.280 local terms energy: -180.317915 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -412.118954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.118954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.118954 (E_RNA) where: Base-Base interactions energy: -252.126 where: short stacking energy: -122.502 Base-Backbone interact. energy: -0.626 local terms energy: -159.366284 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -264.258633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.258633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.258633 (E_RNA) where: Base-Base interactions energy: -107.154 where: short stacking energy: -75.320 Base-Backbone interact. energy: 1.133 local terms energy: -158.237114 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -247.999138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.999138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.999138 (E_RNA) where: Base-Base interactions energy: -129.690 where: short stacking energy: -83.801 Base-Backbone interact. energy: -0.681 local terms energy: -117.628311 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -210.597317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.597317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.597317 (E_RNA) where: Base-Base interactions energy: -79.519 where: short stacking energy: -68.928 Base-Backbone interact. energy: 3.273 local terms energy: -134.350600 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -1.542 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -753.799819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.799819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.799819 (E_RNA) where: Base-Base interactions energy: -514.246 where: short stacking energy: -219.094 Base-Backbone interact. energy: -0.464 local terms energy: -239.089167 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -690.866895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.866895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.866895 (E_RNA) where: Base-Base interactions energy: -478.212 where: short stacking energy: -207.720 Base-Backbone interact. energy: -0.246 local terms energy: -212.409389 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -710.140579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.140579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.140579 (E_RNA) where: Base-Base interactions energy: -481.621 where: short stacking energy: -215.602 Base-Backbone interact. energy: -0.745 local terms energy: -227.774585 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -33.738 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -657.836977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.836977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.836977 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -202.275 Base-Backbone interact. energy: -0.220 local terms energy: -238.034263 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -615.925024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.925024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.925024 (E_RNA) where: Base-Base interactions energy: -407.172 where: short stacking energy: -186.934 Base-Backbone interact. energy: -0.007 local terms energy: -208.745652 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -462.808136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.808136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.808136 (E_RNA) where: Base-Base interactions energy: -285.727 where: short stacking energy: -165.317 Base-Backbone interact. energy: 0.851 local terms energy: -177.932578 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -38.021 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -526.045616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.045616 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -161.749 Base-Backbone interact. energy: 1.127 local terms energy: -177.063285 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -38.213 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: 199 Temperature: 1.250000 Total energy: -313.299815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.299815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.299815 (E_RNA) where: Base-Base interactions energy: -168.479 where: short stacking energy: -98.461 Base-Backbone interact. energy: 2.139 local terms energy: -146.959620 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -214.702873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.702873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.702873 (E_RNA) where: Base-Base interactions energy: -105.100 where: short stacking energy: -64.844 Base-Backbone interact. energy: -0.645 local terms energy: -108.957865 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: 12.080 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -201.935452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.935452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.935452 (E_RNA) where: Base-Base interactions energy: -55.554 where: short stacking energy: -52.598 Base-Backbone interact. energy: 0.731 local terms energy: -147.112972 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -5.737 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -761.805814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.805814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.805814 (E_RNA) where: Base-Base interactions energy: -523.721 where: short stacking energy: -223.210 Base-Backbone interact. energy: -0.884 local terms energy: -237.201116 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -66.850 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -682.604276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.604276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.604276 (E_RNA) where: Base-Base interactions energy: -471.880 where: short stacking energy: -202.757 Base-Backbone interact. energy: -0.223 local terms energy: -210.500650 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -730.762918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.762918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.762918 (E_RNA) where: Base-Base interactions energy: -489.814 where: short stacking energy: -228.084 Base-Backbone interact. energy: 0.172 local terms energy: -241.120129 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -647.268203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.268203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.268203 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -208.511 Base-Backbone interact. energy: -0.146 local terms energy: -231.442503 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -588.377545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.377545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.377545 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -175.969 Base-Backbone interact. energy: 1.964 local terms energy: -202.547263 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -481.919062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.919062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.919062 (E_RNA) where: Base-Base interactions energy: -288.420 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.029 local terms energy: -193.470066 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -39.278 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: 200 Temperature: 1.200000 Total energy: -508.743824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.743824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.743824 (E_RNA) where: Base-Base interactions energy: -351.349 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.429 local terms energy: -156.966353 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -310.526703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.526703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.526703 (E_RNA) where: Base-Base interactions energy: -153.981 where: short stacking energy: -90.361 Base-Backbone interact. energy: -1.249 local terms energy: -155.296232 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -227.754717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.754717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.754717 (E_RNA) where: Base-Base interactions energy: -102.754 where: short stacking energy: -71.129 Base-Backbone interact. energy: 2.000 local terms energy: -127.000014 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: 3.768 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: 200 Temperature: 1.350000 Total energy: -210.156061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.156061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.156061 (E_RNA) where: Base-Base interactions energy: -63.418 where: short stacking energy: -57.531 Base-Backbone interact. energy: -1.883 local terms energy: -144.854491 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -764.352183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.352183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.352183 (E_RNA) where: Base-Base interactions energy: -523.147 where: short stacking energy: -217.656 Base-Backbone interact. energy: -0.361 local terms energy: -240.844575 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -737.929118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.929118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.929118 (E_RNA) where: Base-Base interactions energy: -499.272 where: short stacking energy: -238.875 Base-Backbone interact. energy: 6.829 local terms energy: -245.486109 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -670.857022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.857022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.857022 (E_RNA) where: Base-Base interactions energy: -479.476 where: short stacking energy: -207.631 Base-Backbone interact. energy: 0.802 local terms energy: -192.182664 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -643.882241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.882241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.882241 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -199.952 Base-Backbone interact. energy: -1.833 local terms energy: -215.423145 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -579.274100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.274100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.274100 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.616 local terms energy: -194.935770 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -38.912 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -511.849442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.849442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.849442 (E_RNA) where: Base-Base interactions energy: -331.492 where: short stacking energy: -155.074 Base-Backbone interact. energy: 0.992 local terms energy: -181.349167 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -425.280461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.280461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.280461 (E_RNA) where: Base-Base interactions energy: -269.195 where: short stacking energy: -120.597 Base-Backbone interact. energy: 0.047 local terms energy: -156.132116 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -25.092 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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -273.036108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.036108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.036108 (E_RNA) where: Base-Base interactions energy: -130.718 where: short stacking energy: -72.117 Base-Backbone interact. energy: 0.349 local terms energy: -142.667027 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -232.290024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.290024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.290024 (E_RNA) where: Base-Base interactions energy: -85.097 where: short stacking energy: -55.053 Base-Backbone interact. energy: 0.583 local terms energy: -147.776725 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -204.940158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.940158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.940158 (E_RNA) where: Base-Base interactions energy: -74.923 where: short stacking energy: -64.002 Base-Backbone interact. energy: -0.890 local terms energy: -129.126686 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: 9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -761.067597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.067597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.067597 (E_RNA) where: Base-Base interactions energy: -518.945 where: short stacking energy: -223.867 Base-Backbone interact. energy: -0.980 local terms energy: -241.142194 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -64.251 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -750.298087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.298087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.298087 (E_RNA) where: Base-Base interactions energy: -506.011 where: short stacking energy: -227.727 Base-Backbone interact. energy: 0.026 local terms energy: -244.313437 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -682.621935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.621935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.621935 (E_RNA) where: Base-Base interactions energy: -454.137 where: short stacking energy: -192.768 Base-Backbone interact. energy: 0.686 local terms energy: -229.170746 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -625.497461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.497461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.497461 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -190.009 Base-Backbone interact. energy: 0.373 local terms energy: -224.429505 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -569.853320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.853320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853320 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -165.314 Base-Backbone interact. energy: -1.269 local terms energy: -189.701098 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -514.417285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.417285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.417285 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.520 local terms energy: -190.145901 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.274 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -449.123726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.123726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.123726 (E_RNA) where: Base-Base interactions energy: -282.654 where: short stacking energy: -128.270 Base-Backbone interact. energy: -1.308 local terms energy: -165.161930 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -29.897 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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -286.852190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.852190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.852190 (E_RNA) where: Base-Base interactions energy: -151.008 where: short stacking energy: -84.608 Base-Backbone interact. energy: 1.196 local terms energy: -137.040726 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: 1.527 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -228.570450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.570450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.570450 (E_RNA) where: Base-Base interactions energy: -88.590 where: short stacking energy: -77.069 Base-Backbone interact. energy: -0.796 local terms energy: -139.185008 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -216.526266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.526266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.526266 (E_RNA) where: Base-Base interactions energy: -74.647 where: short stacking energy: -56.245 Base-Backbone interact. energy: -0.560 local terms energy: -141.318746 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -748.713057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.713057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.713057 (E_RNA) where: Base-Base interactions energy: -509.994 where: short stacking energy: -223.428 Base-Backbone interact. energy: -0.399 local terms energy: -238.319519 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -758.454748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.454748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.454748 (E_RNA) where: Base-Base interactions energy: -523.083 where: short stacking energy: -236.382 Base-Backbone interact. energy: -2.214 local terms energy: -233.157310 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -64.768 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -663.821745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.821745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.821745 (E_RNA) where: Base-Base interactions energy: -458.089 where: short stacking energy: -190.114 Base-Backbone interact. energy: -0.569 local terms energy: -205.163894 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -49.018 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: 203 Temperature: 1.050000 Total energy: -603.411261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.411261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411261 (E_RNA) where: Base-Base interactions energy: -400.752 where: short stacking energy: -175.145 Base-Backbone interact. energy: 0.307 local terms energy: -202.966829 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -604.624820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.624820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.624820 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -191.519 Base-Backbone interact. energy: -0.118 local terms energy: -211.557174 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -543.454882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.454882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454882 (E_RNA) where: Base-Base interactions energy: -330.533 where: short stacking energy: -148.031 Base-Backbone interact. energy: -2.073 local terms energy: -210.849381 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -424.231744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.231744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.231744 (E_RNA) where: Base-Base interactions energy: -237.557 where: short stacking energy: -101.043 Base-Backbone interact. energy: -2.027 local terms energy: -184.647997 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -315.907967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.907967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.907967 (E_RNA) where: Base-Base interactions energy: -154.020 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.915 local terms energy: -160.972666 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -224.218252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.218252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.218252 (E_RNA) where: Base-Base interactions energy: -97.180 where: short stacking energy: -79.772 Base-Backbone interact. energy: 1.027 local terms energy: -128.065087 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -210.947607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.947607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.947607 (E_RNA) where: Base-Base interactions energy: -78.505 where: short stacking energy: -70.557 Base-Backbone interact. energy: 1.584 local terms energy: -134.025827 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -757.814801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.814801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.814801 (E_RNA) where: Base-Base interactions energy: -510.556 where: short stacking energy: -230.152 Base-Backbone interact. energy: -0.044 local terms energy: -247.215383 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -737.261157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.261157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.261157 (E_RNA) where: Base-Base interactions energy: -498.410 where: short stacking energy: -220.497 Base-Backbone interact. energy: -0.744 local terms energy: -238.106903 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -64.279 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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -658.743318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.743318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.743318 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -178.681 Base-Backbone interact. energy: -0.003 local terms energy: -215.478713 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -610.938483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.938483 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -187.417 Base-Backbone interact. energy: 0.199 local terms energy: -206.092832 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -23.447 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -612.631709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.631709 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -202.451 Base-Backbone interact. energy: 0.945 local terms energy: -198.543617 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -537.434410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.434410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.434410 (E_RNA) where: Base-Base interactions energy: -340.404 where: short stacking energy: -170.541 Base-Backbone interact. energy: 2.551 local terms energy: -199.581492 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -467.994624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.994624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.994624 (E_RNA) where: Base-Base interactions energy: -288.733 where: short stacking energy: -134.905 Base-Backbone interact. energy: -0.660 local terms energy: -178.601361 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -298.881446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.881446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.881446 (E_RNA) where: Base-Base interactions energy: -155.456 where: short stacking energy: -76.271 Base-Backbone interact. energy: -0.815 local terms energy: -142.610948 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -226.625977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.625977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.625977 (E_RNA) where: Base-Base interactions energy: -94.842 where: short stacking energy: -79.143 Base-Backbone interact. energy: -1.759 local terms energy: -130.025607 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: 6.958 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: 204 Temperature: 1.350000 Total energy: -210.499742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.499742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.499742 (E_RNA) where: Base-Base interactions energy: -97.856 where: short stacking energy: -66.569 Base-Backbone interact. energy: 3.251 local terms energy: -115.894626 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -16.347 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -750.791312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.791312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.791312 (E_RNA) where: Base-Base interactions energy: -487.109 where: short stacking energy: -227.287 Base-Backbone interact. energy: -0.504 local terms energy: -263.178517 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -41.212 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: 205 Temperature: 0.950000 Total energy: -736.557698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.557698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.557698 (E_RNA) where: Base-Base interactions energy: -521.946 where: short stacking energy: -214.627 Base-Backbone interact. energy: -0.687 local terms energy: -213.924686 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -60.418 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: 205 Temperature: 1.000000 Total energy: -658.407177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.407177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.407177 (E_RNA) where: Base-Base interactions energy: -454.052 where: short stacking energy: -187.495 Base-Backbone interact. energy: -1.637 local terms energy: -202.718219 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -628.822053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.822053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.822053 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -192.062 Base-Backbone interact. energy: 0.436 local terms energy: -212.198996 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -59.457 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: 205 Temperature: 1.100000 Total energy: -592.191121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191121 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -160.064 Base-Backbone interact. energy: -1.357 local terms energy: -193.962301 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -42.251 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -523.543118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.543118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.543118 (E_RNA) where: Base-Base interactions energy: -323.384 where: short stacking energy: -166.176 Base-Backbone interact. energy: -1.101 local terms energy: -199.058996 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -494.056627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.056627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.056627 (E_RNA) where: Base-Base interactions energy: -308.147 where: short stacking energy: -130.674 Base-Backbone interact. energy: 0.200 local terms energy: -186.109031 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -364.193102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.193102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.193102 (E_RNA) where: Base-Base interactions energy: -222.511 where: short stacking energy: -113.261 Base-Backbone interact. energy: 0.443 local terms energy: -142.125618 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -16.684 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -248.403061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.403061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.403061 (E_RNA) where: Base-Base interactions energy: -115.688 where: short stacking energy: -62.771 Base-Backbone interact. energy: 2.332 local terms energy: -135.047155 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -9.218 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: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -210.242940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.242940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.242940 (E_RNA) where: Base-Base interactions energy: -84.738 where: short stacking energy: -63.190 Base-Backbone interact. energy: -1.172 local terms energy: -124.332462 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: 1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -763.772093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.772093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.772093 (E_RNA) where: Base-Base interactions energy: -536.296 where: short stacking energy: -227.239 Base-Backbone interact. energy: -0.830 local terms energy: -226.646107 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -744.601436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.601436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.601436 (E_RNA) where: Base-Base interactions energy: -492.165 where: short stacking energy: -226.593 Base-Backbone interact. energy: -0.345 local terms energy: -252.091385 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -67.781 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -659.700266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.700266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.700266 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -184.373 Base-Backbone interact. energy: -1.311 local terms energy: -214.246633 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -45.006 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -598.684957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.684957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684957 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -173.008 Base-Backbone interact. energy: -2.001 local terms energy: -206.094736 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -554.666539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.666539 (E_RNA) where: Base-Base interactions energy: -346.390 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.800 local terms energy: -207.476326 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -46.427 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: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -627.376811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.376811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.376811 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -193.481 Base-Backbone interact. energy: 5.868 local terms energy: -219.748831 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -50.418 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -408.135374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.135374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.135374 (E_RNA) where: Base-Base interactions energy: -240.360 where: short stacking energy: -125.999 Base-Backbone interact. energy: -0.768 local terms energy: -167.006917 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -21.052 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -498.383640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.383640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.383640 (E_RNA) where: Base-Base interactions energy: -319.863 where: short stacking energy: -138.722 Base-Backbone interact. energy: 2.899 local terms energy: -181.420251 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -248.068798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.068798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.068798 (E_RNA) where: Base-Base interactions energy: -115.343 where: short stacking energy: -82.635 Base-Backbone interact. energy: -0.234 local terms energy: -132.491279 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -208.385873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.385873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.385873 (E_RNA) where: Base-Base interactions energy: -98.524 where: short stacking energy: -68.486 Base-Backbone interact. energy: 2.560 local terms energy: -112.422452 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: 5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -763.393623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.393623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.393623 (E_RNA) where: Base-Base interactions energy: -529.234 where: short stacking energy: -224.491 Base-Backbone interact. energy: -1.405 local terms energy: -232.753936 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -733.037613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.037613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.037613 (E_RNA) where: Base-Base interactions energy: -499.449 where: short stacking energy: -247.596 Base-Backbone interact. energy: -0.808 local terms energy: -232.780241 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -648.381026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.381026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.381026 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -180.672 Base-Backbone interact. energy: 1.895 local terms energy: -216.767181 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -41.307 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: 207 Temperature: 1.050000 Total energy: -566.110356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.110356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110356 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -188.441 Base-Backbone interact. energy: -0.729 local terms energy: -205.328366 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -52.296 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -588.312201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312201 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -188.870 Base-Backbone interact. energy: -0.113 local terms energy: -188.531381 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -599.235749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.235749 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -179.691 Base-Backbone interact. energy: -0.870 local terms energy: -203.242131 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -398.786481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.786481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.786481 (E_RNA) where: Base-Base interactions energy: -227.407 where: short stacking energy: -107.919 Base-Backbone interact. energy: -1.319 local terms energy: -170.060702 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -423.051744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.051744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.051744 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -133.377 Base-Backbone interact. energy: 0.930 local terms energy: -174.149952 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -223.146849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.146849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.146849 (E_RNA) where: Base-Base interactions energy: -89.672 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.350 local terms energy: -133.124977 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -7.469 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: 207 Temperature: 1.350000 Total energy: -209.477638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.477638 (E_RNA) where: Base-Base interactions energy: -73.472 where: short stacking energy: -49.925 Base-Backbone interact. energy: -0.953 local terms energy: -135.053133 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -761.555673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.555673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.555673 (E_RNA) where: Base-Base interactions energy: -531.031 where: short stacking energy: -209.657 Base-Backbone interact. energy: -1.495 local terms energy: -229.029839 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -59.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -712.079925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.079925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.079925 (E_RNA) where: Base-Base interactions energy: -478.700 where: short stacking energy: -221.728 Base-Backbone interact. energy: 0.934 local terms energy: -234.313206 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -603.002369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002369 (E_RNA) where: Base-Base interactions energy: -388.516 where: short stacking energy: -186.232 Base-Backbone interact. energy: -0.978 local terms energy: -213.508060 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -47.493 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: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -625.901963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.901963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.901963 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -176.334 Base-Backbone interact. energy: -1.761 local terms energy: -191.828616 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -36.146 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: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -630.211045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.211045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.211045 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -194.964 Base-Backbone interact. energy: -1.188 local terms energy: -199.140850 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -529.922724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.922724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.922724 (E_RNA) where: Base-Base interactions energy: -345.561 where: short stacking energy: -150.317 Base-Backbone interact. energy: 0.730 local terms energy: -185.091413 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -446.339839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.339839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.339839 (E_RNA) where: Base-Base interactions energy: -264.758 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.351 local terms energy: -181.230940 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -28.132 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -435.062369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.062369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.062369 (E_RNA) where: Base-Base interactions energy: -249.502 where: short stacking energy: -125.050 Base-Backbone interact. energy: 0.445 local terms energy: -186.005436 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -205.369448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.369448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.369448 (E_RNA) where: Base-Base interactions energy: -78.311 where: short stacking energy: -66.768 Base-Backbone interact. energy: -1.013 local terms energy: -126.045234 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: 3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -190.907137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.907137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.907137 (E_RNA) where: Base-Base interactions energy: -67.980 where: short stacking energy: -62.060 Base-Backbone interact. energy: -0.170 local terms energy: -122.757550 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -758.110649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.110649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.110649 (E_RNA) where: Base-Base interactions energy: -530.564 where: short stacking energy: -219.281 Base-Backbone interact. energy: -1.188 local terms energy: -226.358064 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -728.871243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.871243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.871243 (E_RNA) where: Base-Base interactions energy: -473.465 where: short stacking energy: -220.560 Base-Backbone interact. energy: -0.063 local terms energy: -255.343387 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -612.767720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.767720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.767720 (E_RNA) where: Base-Base interactions energy: -384.739 where: short stacking energy: -201.089 Base-Backbone interact. energy: -0.691 local terms energy: -227.337964 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -58.097 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -674.335013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.335013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.335013 (E_RNA) where: Base-Base interactions energy: -449.472 where: short stacking energy: -222.579 Base-Backbone interact. energy: -0.058 local terms energy: -224.804714 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -604.761451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.761451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.761451 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.225 local terms energy: -207.068764 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -37.370 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: 209 Temperature: 1.150000 Total energy: -547.999120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.999120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999120 (E_RNA) where: Base-Base interactions energy: -342.130 where: short stacking energy: -171.067 Base-Backbone interact. energy: 0.251 local terms energy: -206.119965 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -508.420583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.420583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.420583 (E_RNA) where: Base-Base interactions energy: -324.118 where: short stacking energy: -161.570 Base-Backbone interact. energy: 1.910 local terms energy: -186.212614 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -417.804640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.804640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.804640 (E_RNA) where: Base-Base interactions energy: -248.224 where: short stacking energy: -126.027 Base-Backbone interact. energy: -0.515 local terms energy: -169.065915 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -28.453 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -238.042357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.042357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.042357 (E_RNA) where: Base-Base interactions energy: -106.621 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.064 local terms energy: -131.358115 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -198.306602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.306602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.306602 (E_RNA) where: Base-Base interactions energy: -67.420 where: short stacking energy: -67.530 Base-Backbone interact. energy: 0.011 local terms energy: -130.897962 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -739.815110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.815110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.815110 (E_RNA) where: Base-Base interactions energy: -518.863 where: short stacking energy: -220.205 Base-Backbone interact. energy: -0.705 local terms energy: -220.246780 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -734.162784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.162784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.162784 (E_RNA) where: Base-Base interactions energy: -499.033 where: short stacking energy: -235.285 Base-Backbone interact. energy: -0.175 local terms energy: -234.954454 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -704.310394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.310394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.310394 (E_RNA) where: Base-Base interactions energy: -473.185 where: short stacking energy: -228.085 Base-Backbone interact. energy: -0.313 local terms energy: -230.812971 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -572.746952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.746952 (E_RNA) where: Base-Base interactions energy: -355.747 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.729 local terms energy: -216.271163 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -612.032193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.032193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.032193 (E_RNA) where: Base-Base interactions energy: -436.431 where: short stacking energy: -164.066 Base-Backbone interact. energy: -1.093 local terms energy: -174.508142 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -518.405895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.405895 (E_RNA) where: Base-Base interactions energy: -337.455 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.933 local terms energy: -180.018711 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -475.706889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.706889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.706889 (E_RNA) where: Base-Base interactions energy: -308.256 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.445 local terms energy: -167.005347 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -29.184 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -404.346833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.346833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.346833 (E_RNA) where: Base-Base interactions energy: -249.426 where: short stacking energy: -133.326 Base-Backbone interact. energy: 1.032 local terms energy: -155.953056 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -211.204568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.204568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204568 (E_RNA) where: Base-Base interactions energy: -95.340 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.089 local terms energy: -115.775848 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: 6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -214.150500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.150500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.150500 (E_RNA) where: Base-Base interactions energy: -97.910 where: short stacking energy: -72.600 Base-Backbone interact. energy: 1.154 local terms energy: -117.394227 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -742.084174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.084174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.084174 (E_RNA) where: Base-Base interactions energy: -498.646 where: short stacking energy: -226.401 Base-Backbone interact. energy: -0.201 local terms energy: -243.237564 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -64.317 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: 211 Temperature: 0.950000 Total energy: -734.753127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.753127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.753127 (E_RNA) where: Base-Base interactions energy: -505.877 where: short stacking energy: -231.560 Base-Backbone interact. energy: -0.429 local terms energy: -228.447542 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -728.414928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.414928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.414928 (E_RNA) where: Base-Base interactions energy: -498.088 where: short stacking energy: -230.192 Base-Backbone interact. energy: 0.323 local terms energy: -230.649590 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -64.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -647.748561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.748561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.748561 (E_RNA) where: Base-Base interactions energy: -449.843 where: short stacking energy: -183.981 Base-Backbone interact. energy: 2.461 local terms energy: -200.366860 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -41.620 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -544.033828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.033828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.033828 (E_RNA) where: Base-Base interactions energy: -336.729 where: short stacking energy: -171.501 Base-Backbone interact. energy: -1.343 local terms energy: -205.961607 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -522.443244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.443244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443244 (E_RNA) where: Base-Base interactions energy: -334.834 where: short stacking energy: -170.219 Base-Backbone interact. energy: 0.223 local terms energy: -187.831788 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -43.426 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: 211 Temperature: 1.200000 Total energy: -455.645398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.645398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.645398 (E_RNA) where: Base-Base interactions energy: -307.040 where: short stacking energy: -129.157 Base-Backbone interact. energy: -0.268 local terms energy: -148.337528 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -29.704 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -399.770490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.770490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.770490 (E_RNA) where: Base-Base interactions energy: -240.407 where: short stacking energy: -137.198 Base-Backbone interact. energy: -1.069 local terms energy: -158.294117 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -29.436 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -223.737037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.737037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.737037 (E_RNA) where: Base-Base interactions energy: -102.553 where: short stacking energy: -62.009 Base-Backbone interact. energy: 0.422 local terms energy: -121.606069 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -205.475554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.475554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.475554 (E_RNA) where: Base-Base interactions energy: -67.960 where: short stacking energy: -54.672 Base-Backbone interact. energy: -0.685 local terms energy: -136.830510 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: 5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -752.854666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.854666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.854666 (E_RNA) where: Base-Base interactions energy: -526.587 where: short stacking energy: -208.614 Base-Backbone interact. energy: -0.554 local terms energy: -225.714463 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -58.582 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -758.286356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.286356 (E_RNA) where: Base-Base interactions energy: -511.204 where: short stacking energy: -247.182 Base-Backbone interact. energy: -0.690 local terms energy: -246.392852 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -71.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -715.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.361446 (E_RNA) where: Base-Base interactions energy: -490.799 where: short stacking energy: -217.587 Base-Backbone interact. energy: 1.055 local terms energy: -225.617539 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -615.957316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.957316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.957316 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -162.398 Base-Backbone interact. energy: 0.980 local terms energy: -186.936523 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -588.015312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015312 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -183.189 Base-Backbone interact. energy: -0.560 local terms energy: -200.085453 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -54.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -544.082650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.082650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082650 (E_RNA) where: Base-Base interactions energy: -341.925 where: short stacking energy: -168.284 Base-Backbone interact. energy: 0.756 local terms energy: -202.913397 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -41.181 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -451.055601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.055601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.055601 (E_RNA) where: Base-Base interactions energy: -289.694 where: short stacking energy: -134.287 Base-Backbone interact. energy: 3.176 local terms energy: -164.537566 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -406.104501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.104501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.104501 (E_RNA) where: Base-Base interactions energy: -227.694 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.868 local terms energy: -177.542362 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -219.382502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.382502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.382502 (E_RNA) where: Base-Base interactions energy: -88.822 where: short stacking energy: -73.406 Base-Backbone interact. energy: -1.373 local terms energy: -129.187896 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: 1.860 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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -188.898496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.898496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.898496 (E_RNA) where: Base-Base interactions energy: -52.441 where: short stacking energy: -43.040 Base-Backbone interact. energy: -0.591 local terms energy: -135.867122 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -752.851946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.851946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.851946 (E_RNA) where: Base-Base interactions energy: -516.829 where: short stacking energy: -213.860 Base-Backbone interact. energy: -1.016 local terms energy: -235.007341 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -59.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -747.025698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.025698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.025698 (E_RNA) where: Base-Base interactions energy: -507.447 where: short stacking energy: -226.131 Base-Backbone interact. energy: 0.989 local terms energy: -240.568256 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -70.810 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -704.634495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.634495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.634495 (E_RNA) where: Base-Base interactions energy: -480.279 where: short stacking energy: -227.401 Base-Backbone interact. energy: -0.494 local terms energy: -223.861959 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -593.278940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278940 (E_RNA) where: Base-Base interactions energy: -401.948 where: short stacking energy: -189.300 Base-Backbone interact. energy: -0.232 local terms energy: -191.098804 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -47.919 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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -616.964053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.964053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.964053 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -164.894 Base-Backbone interact. energy: -1.285 local terms energy: -201.420808 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -501.683518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.683518 (E_RNA) where: Base-Base interactions energy: -330.935 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.493 local terms energy: -170.255799 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -470.502740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.502740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.502740 (E_RNA) where: Base-Base interactions energy: -299.618 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.035 local terms energy: -170.849840 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -397.937005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.937005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.937005 (E_RNA) where: Base-Base interactions energy: -221.922 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.836 local terms energy: -175.179056 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -23.157 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: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -225.403246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.403246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.403246 (E_RNA) where: Base-Base interactions energy: -102.233 where: short stacking energy: -55.290 Base-Backbone interact. energy: -1.425 local terms energy: -121.744657 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -4.597 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -192.403068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.403068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.403068 (E_RNA) where: Base-Base interactions energy: -74.001 where: short stacking energy: -73.444 Base-Backbone interact. energy: 4.123 local terms energy: -122.525255 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.526 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: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -764.966050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.966050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.966050 (E_RNA) where: Base-Base interactions energy: -511.727 where: short stacking energy: -227.122 Base-Backbone interact. energy: -1.168 local terms energy: -252.071056 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -67.440 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: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -730.247691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.247691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.247691 (E_RNA) where: Base-Base interactions energy: -505.127 where: short stacking energy: -189.194 Base-Backbone interact. energy: -0.248 local terms energy: -224.873162 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -695.863824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.863824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.863824 (E_RNA) where: Base-Base interactions energy: -473.786 where: short stacking energy: -220.513 Base-Backbone interact. energy: -0.947 local terms energy: -221.130931 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -64.926 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -588.283335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.283335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.283335 (E_RNA) where: Base-Base interactions energy: -392.836 where: short stacking energy: -191.468 Base-Backbone interact. energy: -0.314 local terms energy: -195.133771 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -636.144075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.144075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.144075 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -171.556 Base-Backbone interact. energy: -1.342 local terms energy: -204.407919 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -540.740519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740519 (E_RNA) where: Base-Base interactions energy: -343.991 where: short stacking energy: -167.793 Base-Backbone interact. energy: 1.415 local terms energy: -198.164952 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -422.579953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.579953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.579953 (E_RNA) where: Base-Base interactions energy: -247.148 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.236 local terms energy: -175.196517 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -448.203535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.203535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.203535 (E_RNA) where: Base-Base interactions energy: -294.451 where: short stacking energy: -117.536 Base-Backbone interact. energy: 1.742 local terms energy: -155.494758 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -262.183547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.183547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.183547 (E_RNA) where: Base-Base interactions energy: -126.671 where: short stacking energy: -98.523 Base-Backbone interact. energy: 1.422 local terms energy: -136.934774 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -19.197 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -193.378667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.378667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.378667 (E_RNA) where: Base-Base interactions energy: -71.330 where: short stacking energy: -63.475 Base-Backbone interact. energy: -1.954 local terms energy: -120.094740 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: 9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -776.524899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.524899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.524899 (E_RNA) where: Base-Base interactions energy: -533.256 where: short stacking energy: -234.048 Base-Backbone interact. energy: -0.584 local terms energy: -242.684740 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -740.927414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.927414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.927414 (E_RNA) where: Base-Base interactions energy: -509.829 where: short stacking energy: -217.859 Base-Backbone interact. energy: -0.600 local terms energy: -230.497962 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -729.474777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.474777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.474777 (E_RNA) where: Base-Base interactions energy: -496.669 where: short stacking energy: -220.025 Base-Backbone interact. energy: -0.456 local terms energy: -232.349734 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -643.167676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.167676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.167676 (E_RNA) where: Base-Base interactions energy: -446.625 where: short stacking energy: -177.372 Base-Backbone interact. energy: 0.320 local terms energy: -196.862088 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -589.388780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.388780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.388780 (E_RNA) where: Base-Base interactions energy: -377.826 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.861 local terms energy: -210.701818 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -514.666545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.666545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.666545 (E_RNA) where: Base-Base interactions energy: -323.223 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.418 local terms energy: -191.025056 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -430.224097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.224097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.224097 (E_RNA) where: Base-Base interactions energy: -255.628 where: short stacking energy: -135.200 Base-Backbone interact. energy: 1.532 local terms energy: -176.127973 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -398.838054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.838054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.838054 (E_RNA) where: Base-Base interactions energy: -225.547 where: short stacking energy: -121.520 Base-Backbone interact. energy: 2.260 local terms energy: -175.550851 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -253.717553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.717553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.717553 (E_RNA) where: Base-Base interactions energy: -101.658 where: short stacking energy: -59.938 Base-Backbone interact. energy: -0.533 local terms energy: -151.525956 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: 5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -193.455070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.455070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.455070 (E_RNA) where: Base-Base interactions energy: -69.308 where: short stacking energy: -57.388 Base-Backbone interact. energy: 2.790 local terms energy: -126.937505 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: 3.793 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: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -750.807109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.807109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.807109 (E_RNA) where: Base-Base interactions energy: -524.207 where: short stacking energy: -225.382 Base-Backbone interact. energy: -1.354 local terms energy: -225.245222 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -753.830958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.830958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.830958 (E_RNA) where: Base-Base interactions energy: -500.945 where: short stacking energy: -233.025 Base-Backbone interact. energy: -0.265 local terms energy: -252.620878 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -71.704 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -738.820717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.820717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.820717 (E_RNA) where: Base-Base interactions energy: -505.805 where: short stacking energy: -221.021 Base-Backbone interact. energy: -1.432 local terms energy: -231.583284 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -652.995586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.995586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.995586 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.841 local terms energy: -216.999212 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -38.289 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -589.514833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.514833 (E_RNA) where: Base-Base interactions energy: -383.325 where: short stacking energy: -176.542 Base-Backbone interact. energy: -0.543 local terms energy: -205.646390 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -522.817139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.817139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.817139 (E_RNA) where: Base-Base interactions energy: -333.225 where: short stacking energy: -145.797 Base-Backbone interact. energy: 0.190 local terms energy: -189.782755 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -34.087 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -453.036666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.036666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.036666 (E_RNA) where: Base-Base interactions energy: -276.767 where: short stacking energy: -145.458 Base-Backbone interact. energy: -1.231 local terms energy: -175.037912 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -352.654639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.654639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.654639 (E_RNA) where: Base-Base interactions energy: -205.310 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.818 local terms energy: -146.526700 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -18.143 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -259.912399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.912399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.912399 (E_RNA) where: Base-Base interactions energy: -127.827 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.832 local terms energy: -131.253157 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: 6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -214.878255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.878255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.878255 (E_RNA) where: Base-Base interactions energy: -89.155 where: short stacking energy: -64.084 Base-Backbone interact. energy: -0.987 local terms energy: -124.737016 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -760.882776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.882776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.882776 (E_RNA) where: Base-Base interactions energy: -538.028 where: short stacking energy: -229.257 Base-Backbone interact. energy: -0.903 local terms energy: -221.952069 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -748.896628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.896628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.896628 (E_RNA) where: Base-Base interactions energy: -507.022 where: short stacking energy: -223.311 Base-Backbone interact. energy: 0.975 local terms energy: -242.849856 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -733.430839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.430839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.430839 (E_RNA) where: Base-Base interactions energy: -507.364 where: short stacking energy: -215.084 Base-Backbone interact. energy: -0.256 local terms energy: -225.810413 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -63.637 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -650.399614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.399614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.399614 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -184.683 Base-Backbone interact. energy: 0.309 local terms energy: -206.816771 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -41.255 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: 217 Temperature: 1.100000 Total energy: -590.529626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529626 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.400 local terms energy: -199.130053 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -45.466 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: 217 Temperature: 1.150000 Total energy: -520.077955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.077955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.077955 (E_RNA) where: Base-Base interactions energy: -341.464 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.758 local terms energy: -177.855233 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -466.818610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.818610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818610 (E_RNA) where: Base-Base interactions energy: -296.298 where: short stacking energy: -124.574 Base-Backbone interact. energy: 1.018 local terms energy: -171.538380 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -304.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.161403 (E_RNA) where: Base-Base interactions energy: -153.331 where: short stacking energy: -71.807 Base-Backbone interact. energy: -0.880 local terms energy: -149.950897 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.119 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: 217 Temperature: 1.300000 Total energy: -236.825044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.825044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.825044 (E_RNA) where: Base-Base interactions energy: -102.875 where: short stacking energy: -75.603 Base-Backbone interact. energy: -0.941 local terms energy: -133.008963 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -187.901675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.901675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.901675 (E_RNA) where: Base-Base interactions energy: -59.426 where: short stacking energy: -51.096 Base-Backbone interact. energy: -2.397 local terms energy: -126.079110 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: 15.628 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: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -757.560717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.560717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.560717 (E_RNA) where: Base-Base interactions energy: -527.087 where: short stacking energy: -217.835 Base-Backbone interact. energy: -0.974 local terms energy: -229.498906 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -64.889 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: 218 Temperature: 0.950000 Total energy: -753.749486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.749486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.749486 (E_RNA) where: Base-Base interactions energy: -506.555 where: short stacking energy: -238.167 Base-Backbone interact. energy: -0.931 local terms energy: -246.263758 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -741.061388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.061388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.061388 (E_RNA) where: Base-Base interactions energy: -502.964 where: short stacking energy: -218.614 Base-Backbone interact. energy: -0.276 local terms energy: -237.821283 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -647.284044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.284044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.284044 (E_RNA) where: Base-Base interactions energy: -458.950 where: short stacking energy: -187.755 Base-Backbone interact. energy: 1.873 local terms energy: -190.207175 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -601.973951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973951 (E_RNA) where: Base-Base interactions energy: -396.031 where: short stacking energy: -164.965 Base-Backbone interact. energy: 0.582 local terms energy: -206.524897 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -32.610 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -548.065450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.065450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.065450 (E_RNA) where: Base-Base interactions energy: -360.330 where: short stacking energy: -171.490 Base-Backbone interact. energy: 0.043 local terms energy: -187.778438 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -41.256 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -487.321089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.321089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.321089 (E_RNA) where: Base-Base interactions energy: -290.126 where: short stacking energy: -147.594 Base-Backbone interact. energy: -1.160 local terms energy: -196.034873 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -292.754525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.754525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.754525 (E_RNA) where: Base-Base interactions energy: -144.141 where: short stacking energy: -72.138 Base-Backbone interact. energy: 1.039 local terms energy: -149.652888 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -258.543605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.543605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.543605 (E_RNA) where: Base-Base interactions energy: -118.850 where: short stacking energy: -78.081 Base-Backbone interact. energy: 0.507 local terms energy: -140.200044 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -4.083 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -201.863218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.863218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.863218 (E_RNA) where: Base-Base interactions energy: -73.333 where: short stacking energy: -59.107 Base-Backbone interact. energy: 0.859 local terms energy: -129.388784 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: 2.002 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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -756.878898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.878898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.878898 (E_RNA) where: Base-Base interactions energy: -522.471 where: short stacking energy: -215.825 Base-Backbone interact. energy: -1.361 local terms energy: -233.046884 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -63.173 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -751.670306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.670306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.670306 (E_RNA) where: Base-Base interactions energy: -514.799 where: short stacking energy: -225.426 Base-Backbone interact. energy: -0.963 local terms energy: -235.908105 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -733.061514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.061514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.061514 (E_RNA) where: Base-Base interactions energy: -501.068 where: short stacking energy: -224.128 Base-Backbone interact. energy: 0.716 local terms energy: -232.709398 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -649.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.716849 (E_RNA) where: Base-Base interactions energy: -453.653 where: short stacking energy: -177.106 Base-Backbone interact. energy: 0.699 local terms energy: -196.761893 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -551.849210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.849210 (E_RNA) where: Base-Base interactions energy: -344.024 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.856 local terms energy: -206.969547 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -43.253 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -532.254620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.254620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.254620 (E_RNA) where: Base-Base interactions energy: -334.793 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.598 local terms energy: -196.864351 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -530.091382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.091382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.091382 (E_RNA) where: Base-Base interactions energy: -332.136 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.526 local terms energy: -197.429116 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -249.251072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.251072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.251072 (E_RNA) where: Base-Base interactions energy: -113.286 where: short stacking energy: -74.729 Base-Backbone interact. energy: 2.232 local terms energy: -138.196455 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -312.236301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.236301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.236301 (E_RNA) where: Base-Base interactions energy: -156.624 where: short stacking energy: -97.381 Base-Backbone interact. energy: -0.624 local terms energy: -154.988345 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -19.274 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -195.024328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.024328 (E_RNA) where: Base-Base interactions energy: -69.061 where: short stacking energy: -66.214 Base-Backbone interact. energy: 0.437 local terms energy: -126.399717 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -0.700 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -760.617893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.617893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.617893 (E_RNA) where: Base-Base interactions energy: -523.108 where: short stacking energy: -228.219 Base-Backbone interact. energy: -1.411 local terms energy: -236.098766 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -65.665 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -753.951191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.951191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.951191 (E_RNA) where: Base-Base interactions energy: -528.688 where: short stacking energy: -217.888 Base-Backbone interact. energy: -0.596 local terms energy: -224.667246 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -720.356190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.356190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.356190 (E_RNA) where: Base-Base interactions energy: -481.205 where: short stacking energy: -221.620 Base-Backbone interact. energy: -0.994 local terms energy: -238.156933 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -68.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -648.195215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.195215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.195215 (E_RNA) where: Base-Base interactions energy: -464.435 where: short stacking energy: -181.889 Base-Backbone interact. energy: 1.722 local terms energy: -185.482343 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -38.726 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: 220 Temperature: 1.100000 Total energy: -579.199251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.199251 (E_RNA) where: Base-Base interactions energy: -373.987 where: short stacking energy: -193.981 Base-Backbone interact. energy: 0.110 local terms energy: -205.322689 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -524.779461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.779461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.779461 (E_RNA) where: Base-Base interactions energy: -334.288 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.542 local terms energy: -189.949568 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -534.590942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.590942 (E_RNA) where: Base-Base interactions energy: -334.796 where: short stacking energy: -156.136 Base-Backbone interact. energy: -1.024 local terms energy: -198.770955 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -251.271617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.271617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.271617 (E_RNA) where: Base-Base interactions energy: -103.232 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.609 local terms energy: -147.430563 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -253.342576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.342576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.342576 (E_RNA) where: Base-Base interactions energy: -132.306 where: short stacking energy: -62.730 Base-Backbone interact. energy: 0.319 local terms energy: -121.355100 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -197.564338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.564338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.564338 (E_RNA) where: Base-Base interactions energy: -71.415 where: short stacking energy: -65.464 Base-Backbone interact. energy: -0.563 local terms energy: -125.585669 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -742.682441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.682441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.682441 (E_RNA) where: Base-Base interactions energy: -513.200 where: short stacking energy: -218.730 Base-Backbone interact. energy: -0.696 local terms energy: -228.786148 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -750.502952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.502952 (E_RNA) where: Base-Base interactions energy: -511.502 where: short stacking energy: -218.374 Base-Backbone interact. energy: -1.800 local terms energy: -237.200486 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -721.252301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.252301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.252301 (E_RNA) where: Base-Base interactions energy: -479.837 where: short stacking energy: -216.448 Base-Backbone interact. energy: 3.030 local terms energy: -244.446062 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -659.177166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.177166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.177166 (E_RNA) where: Base-Base interactions energy: -460.058 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.763 local terms energy: -198.355336 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -545.425007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.425007 (E_RNA) where: Base-Base interactions energy: -361.607 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.248 local terms energy: -183.570101 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -40.895 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: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -554.526032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.526032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526032 (E_RNA) where: Base-Base interactions energy: -352.348 where: short stacking energy: -189.029 Base-Backbone interact. energy: 0.019 local terms energy: -202.197229 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -30.759 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -520.185465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.185465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.185465 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -159.194 Base-Backbone interact. energy: -1.439 local terms energy: -174.567333 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -308.317191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.317191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.317191 (E_RNA) where: Base-Base interactions energy: -150.856 where: short stacking energy: -90.904 Base-Backbone interact. energy: -0.708 local terms energy: -156.752857 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -11.962 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -217.875382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.875382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.875382 (E_RNA) where: Base-Base interactions energy: -86.561 where: short stacking energy: -70.792 Base-Backbone interact. energy: 1.054 local terms energy: -132.367663 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -193.812564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.812564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.812564 (E_RNA) where: Base-Base interactions energy: -88.533 where: short stacking energy: -78.857 Base-Backbone interact. energy: -1.005 local terms energy: -104.275161 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: 9.793 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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -750.289579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.289579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.289579 (E_RNA) where: Base-Base interactions energy: -514.774 where: short stacking energy: -223.639 Base-Backbone interact. energy: 0.547 local terms energy: -236.062914 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -64.402 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: 222 Temperature: 0.950000 Total energy: -728.213670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.213670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.213670 (E_RNA) where: Base-Base interactions energy: -499.526 where: short stacking energy: -209.850 Base-Backbone interact. energy: -0.755 local terms energy: -227.933445 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -679.300991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.300991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.300991 (E_RNA) where: Base-Base interactions energy: -474.671 where: short stacking energy: -200.918 Base-Backbone interact. energy: 3.660 local terms energy: -208.289964 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -49.284 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: 222 Temperature: 1.050000 Total energy: -720.906010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.906010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.906010 (E_RNA) where: Base-Base interactions energy: -489.145 where: short stacking energy: -220.660 Base-Backbone interact. energy: -0.654 local terms energy: -231.107041 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -540.886268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886268 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -166.874 Base-Backbone interact. energy: 0.005 local terms energy: -186.428890 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -39.457 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -581.541208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541208 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.988 local terms energy: -195.477866 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -54.910 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -508.782283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.782283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.782283 (E_RNA) where: Base-Base interactions energy: -316.338 where: short stacking energy: -140.314 Base-Backbone interact. energy: -1.733 local terms energy: -190.711548 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -33.943 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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -334.232701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.232701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.232701 (E_RNA) where: Base-Base interactions energy: -196.858 where: short stacking energy: -101.385 Base-Backbone interact. energy: 2.284 local terms energy: -139.658212 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -222.219915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.219915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.219915 (E_RNA) where: Base-Base interactions energy: -82.285 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.820 local terms energy: -139.115349 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -222.083699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.083699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.083699 (E_RNA) where: Base-Base interactions energy: -79.714 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.210 local terms energy: -142.159797 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: 0.859 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: 223 Temperature: 0.900000 Total energy: -759.275676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.275676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.275676 (E_RNA) where: Base-Base interactions energy: -501.851 where: short stacking energy: -227.343 Base-Backbone interact. energy: -1.025 local terms energy: -256.399685 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -744.868659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.868659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.868659 (E_RNA) where: Base-Base interactions energy: -508.755 where: short stacking energy: -210.948 Base-Backbone interact. energy: -1.579 local terms energy: -234.534726 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -32.985 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -658.610390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.610390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.610390 (E_RNA) where: Base-Base interactions energy: -461.799 where: short stacking energy: -183.369 Base-Backbone interact. energy: -0.160 local terms energy: -196.651159 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -41.936 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: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -716.242352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.242352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.242352 (E_RNA) where: Base-Base interactions energy: -481.293 where: short stacking energy: -235.827 Base-Backbone interact. energy: 0.070 local terms energy: -235.019653 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -71.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -564.997152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.997152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.997152 (E_RNA) where: Base-Base interactions energy: -368.501 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.279 local terms energy: -196.217994 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -617.777559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.777559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.777559 (E_RNA) where: Base-Base interactions energy: -390.961 where: short stacking energy: -179.896 Base-Backbone interact. energy: -0.102 local terms energy: -226.713751 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -42.065 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -502.028360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.028360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.028360 (E_RNA) where: Base-Base interactions energy: -329.764 where: short stacking energy: -161.069 Base-Backbone interact. energy: 1.475 local terms energy: -173.738720 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -353.572195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.572195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.572195 (E_RNA) where: Base-Base interactions energy: -202.242 where: short stacking energy: -114.955 Base-Backbone interact. energy: 3.987 local terms energy: -155.316907 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -209.869047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.869047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.869047 (E_RNA) where: Base-Base interactions energy: -75.831 where: short stacking energy: -62.790 Base-Backbone interact. energy: 2.237 local terms energy: -136.274472 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: 2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -198.060771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.060771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.060771 (E_RNA) where: Base-Base interactions energy: -74.487 where: short stacking energy: -51.037 Base-Backbone interact. energy: -0.735 local terms energy: -122.839085 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: 11.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -753.271259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.271259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.271259 (E_RNA) where: Base-Base interactions energy: -509.249 where: short stacking energy: -221.502 Base-Backbone interact. energy: -0.755 local terms energy: -243.267580 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -65.398 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: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -715.584096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.584096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.584096 (E_RNA) where: Base-Base interactions energy: -483.888 where: short stacking energy: -198.045 Base-Backbone interact. energy: 0.826 local terms energy: -232.522812 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -739.038960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.038960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.038960 (E_RNA) where: Base-Base interactions energy: -497.903 where: short stacking energy: -232.489 Base-Backbone interact. energy: -0.972 local terms energy: -240.163494 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -67.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -639.015535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.015535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.015535 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -175.718 Base-Backbone interact. energy: 0.179 local terms energy: -206.973711 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -610.416097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.416097 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -185.021 Base-Backbone interact. energy: -0.356 local terms energy: -193.655710 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -48.364 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: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -596.757328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.757328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757328 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -184.197 Base-Backbone interact. energy: -0.641 local terms energy: -203.836675 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -463.443645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.443645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.443645 (E_RNA) where: Base-Base interactions energy: -301.183 where: short stacking energy: -150.617 Base-Backbone interact. energy: -1.106 local terms energy: -161.155056 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -31.376 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: 224 Temperature: 1.250000 Total energy: -342.778988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.778988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.778988 (E_RNA) where: Base-Base interactions energy: -195.759 where: short stacking energy: -98.154 Base-Backbone interact. energy: -0.107 local terms energy: -146.913362 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -246.971886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.971886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.971886 (E_RNA) where: Base-Base interactions energy: -111.598 where: short stacking energy: -66.100 Base-Backbone interact. energy: -1.212 local terms energy: -134.161914 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -4.768 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: 224 Temperature: 1.350000 Total energy: -203.856404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.856404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.856404 (E_RNA) where: Base-Base interactions energy: -68.952 where: short stacking energy: -67.395 Base-Backbone interact. energy: -1.025 local terms energy: -133.878602 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -6.296 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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -761.752028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.752028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.752028 (E_RNA) where: Base-Base interactions energy: -508.701 where: short stacking energy: -217.397 Base-Backbone interact. energy: -0.432 local terms energy: -252.618830 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -68.326 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -737.031300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.031300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.031300 (E_RNA) where: Base-Base interactions energy: -491.574 where: short stacking energy: -240.643 Base-Backbone interact. energy: -0.741 local terms energy: -244.716217 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -71.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -710.100381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.100381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.100381 (E_RNA) where: Base-Base interactions energy: -482.889 where: short stacking energy: -201.842 Base-Backbone interact. energy: 3.712 local terms energy: -230.924064 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -643.006521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.006521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.006521 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -178.392 Base-Backbone interact. energy: -1.888 local terms energy: -212.902500 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -616.049071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.049071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.049071 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -174.291 Base-Backbone interact. energy: -1.116 local terms energy: -204.718555 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -580.967998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967998 (E_RNA) where: Base-Base interactions energy: -363.141 where: short stacking energy: -177.519 Base-Backbone interact. energy: -0.855 local terms energy: -216.972770 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -485.452002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.452002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.452002 (E_RNA) where: Base-Base interactions energy: -289.298 where: short stacking energy: -140.751 Base-Backbone interact. energy: 0.282 local terms energy: -196.435194 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -42.865 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: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -314.793289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.793289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.793289 (E_RNA) where: Base-Base interactions energy: -171.829 where: short stacking energy: -103.044 Base-Backbone interact. energy: 1.424 local terms energy: -144.388238 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -0.906 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -263.496674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.496674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.496674 (E_RNA) where: Base-Base interactions energy: -120.488 where: short stacking energy: -80.114 Base-Backbone interact. energy: -0.259 local terms energy: -142.750000 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -232.799167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.799167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.799167 (E_RNA) where: Base-Base interactions energy: -90.636 where: short stacking energy: -70.562 Base-Backbone interact. energy: -0.827 local terms energy: -141.336068 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -785.578732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.578732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.578732 (E_RNA) where: Base-Base interactions energy: -545.861 where: short stacking energy: -238.962 Base-Backbone interact. energy: -0.237 local terms energy: -239.480152 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -71.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -745.609783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.609783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.609783 (E_RNA) where: Base-Base interactions energy: -495.112 where: short stacking energy: -230.754 Base-Backbone interact. energy: -0.230 local terms energy: -250.266897 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -67.242 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: 226 Temperature: 1.000000 Total energy: -711.619193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.619193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.619193 (E_RNA) where: Base-Base interactions energy: -479.482 where: short stacking energy: -196.976 Base-Backbone interact. energy: -1.154 local terms energy: -230.982953 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -624.910494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.910494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.910494 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -186.962 Base-Backbone interact. energy: -0.768 local terms energy: -197.003732 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -631.713880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.713880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.713880 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -193.926 Base-Backbone interact. energy: -0.694 local terms energy: -227.011318 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -585.862223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862223 (E_RNA) where: Base-Base interactions energy: -389.578 where: short stacking energy: -190.279 Base-Backbone interact. energy: -1.420 local terms energy: -194.864235 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -471.166984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.166984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.166984 (E_RNA) where: Base-Base interactions energy: -286.017 where: short stacking energy: -140.690 Base-Backbone interact. energy: 2.248 local terms energy: -187.398422 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -38.734 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -333.388183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.388183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.388183 (E_RNA) where: Base-Base interactions energy: -180.498 where: short stacking energy: -102.025 Base-Backbone interact. energy: 2.445 local terms energy: -155.335116 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -218.011663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.011663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.011663 (E_RNA) where: Base-Base interactions energy: -98.865 where: short stacking energy: -74.294 Base-Backbone interact. energy: -0.503 local terms energy: -118.644019 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -3.335 tors. eta vs tors. theta energy: -4.370 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -251.753703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.753703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.753703 (E_RNA) where: Base-Base interactions energy: -115.835 where: short stacking energy: -74.828 Base-Backbone interact. energy: -0.396 local terms energy: -135.522206 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: 4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -794.332585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.332585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.332585 (E_RNA) where: Base-Base interactions energy: -545.759 where: short stacking energy: -244.282 Base-Backbone interact. energy: -0.726 local terms energy: -247.848288 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -30.716 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: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -742.585066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.585066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.585066 (E_RNA) where: Base-Base interactions energy: -506.272 where: short stacking energy: -231.142 Base-Backbone interact. energy: -0.323 local terms energy: -235.990703 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -67.554 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -705.587324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.587324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.587324 (E_RNA) where: Base-Base interactions energy: -482.512 where: short stacking energy: -209.571 Base-Backbone interact. energy: -0.145 local terms energy: -222.929797 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -56.053 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: 227 Temperature: 1.050000 Total energy: -621.936974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.936974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.936974 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -180.145 Base-Backbone interact. energy: -0.425 local terms energy: -202.484329 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -604.642855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642855 (E_RNA) where: Base-Base interactions energy: -391.223 where: short stacking energy: -163.884 Base-Backbone interact. energy: -2.394 local terms energy: -211.025668 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -583.921547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.921547 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -181.038 Base-Backbone interact. energy: 0.685 local terms energy: -209.618604 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -55.726 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: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -453.492881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.492881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.492881 (E_RNA) where: Base-Base interactions energy: -277.327 where: short stacking energy: -133.992 Base-Backbone interact. energy: 1.484 local terms energy: -177.649846 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -34.356 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: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -332.161198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.161198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.161198 (E_RNA) where: Base-Base interactions energy: -181.314 where: short stacking energy: -110.862 Base-Backbone interact. energy: -1.411 local terms energy: -149.435424 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -17.732 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: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -261.060344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.060344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.060344 (E_RNA) where: Base-Base interactions energy: -121.257 where: short stacking energy: -89.487 Base-Backbone interact. energy: 0.007 local terms energy: -139.810668 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -5.458 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -243.293084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.293084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.293084 (E_RNA) where: Base-Base interactions energy: -141.026 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.287 local terms energy: -101.980893 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 11.982 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: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -792.664842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.664842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.664842 (E_RNA) where: Base-Base interactions energy: -541.340 where: short stacking energy: -246.201 Base-Backbone interact. energy: 0.142 local terms energy: -251.467567 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -69.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -747.308711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.308711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.308711 (E_RNA) where: Base-Base interactions energy: -504.597 where: short stacking energy: -239.862 Base-Backbone interact. energy: -0.541 local terms energy: -242.170678 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -698.067824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.067824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.067824 (E_RNA) where: Base-Base interactions energy: -483.549 where: short stacking energy: -202.003 Base-Backbone interact. energy: 1.195 local terms energy: -215.713314 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -624.570252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.570252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.570252 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -187.440 Base-Backbone interact. energy: -0.404 local terms energy: -212.310113 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -52.178 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -602.268045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.268045 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.163 local terms energy: -202.658206 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -537.366268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.366268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.366268 (E_RNA) where: Base-Base interactions energy: -368.811 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.664 local terms energy: -167.890556 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -35.677 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -458.545771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.545771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.545771 (E_RNA) where: Base-Base interactions energy: -290.733 where: short stacking energy: -138.501 Base-Backbone interact. energy: 1.072 local terms energy: -168.884931 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -29.822 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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -345.626846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.626846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.626846 (E_RNA) where: Base-Base interactions energy: -194.594 where: short stacking energy: -93.624 Base-Backbone interact. energy: 2.374 local terms energy: -153.406687 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -17.780 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -237.265594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.265594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.265594 (E_RNA) where: Base-Base interactions energy: -110.021 where: short stacking energy: -70.901 Base-Backbone interact. energy: -2.451 local terms energy: -124.793687 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -214.463202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.463202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.463202 (E_RNA) where: Base-Base interactions energy: -89.941 where: short stacking energy: -71.799 Base-Backbone interact. energy: -0.624 local terms energy: -123.898677 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: 3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -786.922776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.922776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.922776 (E_RNA) where: Base-Base interactions energy: -537.211 where: short stacking energy: -243.185 Base-Backbone interact. energy: -0.792 local terms energy: -248.919790 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -79.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -734.601483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.601483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.601483 (E_RNA) where: Base-Base interactions energy: -502.711 where: short stacking energy: -237.605 Base-Backbone interact. energy: -0.262 local terms energy: -231.628760 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -692.055425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.055425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.055425 (E_RNA) where: Base-Base interactions energy: -482.125 where: short stacking energy: -188.438 Base-Backbone interact. energy: -0.318 local terms energy: -209.612974 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -628.445784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.445784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.445784 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -184.300 Base-Backbone interact. energy: -0.586 local terms energy: -206.338214 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -46.472 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -594.368967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.368967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.368967 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -184.209 Base-Backbone interact. energy: -0.866 local terms energy: -214.150084 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -486.746535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.746535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.746535 (E_RNA) where: Base-Base interactions energy: -302.348 where: short stacking energy: -130.081 Base-Backbone interact. energy: -1.459 local terms energy: -182.940069 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -480.967297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.967297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.967297 (E_RNA) where: Base-Base interactions energy: -318.404 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.908 local terms energy: -161.655024 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -13.518 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -354.415197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.415197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415197 (E_RNA) where: Base-Base interactions energy: -194.577 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.377 local terms energy: -159.460409 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -212.469919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.469919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.469919 (E_RNA) where: Base-Base interactions energy: -76.281 where: short stacking energy: -58.694 Base-Backbone interact. energy: -0.571 local terms energy: -135.617866 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -212.688598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.688598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.688598 (E_RNA) where: Base-Base interactions energy: -87.072 where: short stacking energy: -43.582 Base-Backbone interact. energy: -0.862 local terms energy: -124.755002 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: 8.549 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: 230 Temperature: 0.900000 Total energy: -802.650958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.650958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.650958 (E_RNA) where: Base-Base interactions energy: -542.834 where: short stacking energy: -243.697 Base-Backbone interact. energy: 0.016 local terms energy: -259.833529 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -749.163109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.163109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.163109 (E_RNA) where: Base-Base interactions energy: -503.125 where: short stacking energy: -225.753 Base-Backbone interact. energy: 0.356 local terms energy: -246.393455 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -714.177555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.177555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.177555 (E_RNA) where: Base-Base interactions energy: -498.542 where: short stacking energy: -207.502 Base-Backbone interact. energy: -0.518 local terms energy: -215.117468 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -55.920 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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -596.700696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.700696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700696 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -163.179 Base-Backbone interact. energy: 0.443 local terms energy: -223.839607 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -54.003 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -613.450182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.450182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.450182 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -195.723 Base-Backbone interact. energy: -1.232 local terms energy: -201.438730 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -30.366 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -500.310339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.310339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.310339 (E_RNA) where: Base-Base interactions energy: -308.285 where: short stacking energy: -130.357 Base-Backbone interact. energy: -1.213 local terms energy: -190.811873 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -496.042874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.042874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042874 (E_RNA) where: Base-Base interactions energy: -318.408 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.451 local terms energy: -177.183842 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -328.008261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.008261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.008261 (E_RNA) where: Base-Base interactions energy: -182.684 where: short stacking energy: -89.959 Base-Backbone interact. energy: 1.200 local terms energy: -146.524558 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -6.349 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: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -213.685541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.685541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.685541 (E_RNA) where: Base-Base interactions energy: -90.140 where: short stacking energy: -68.770 Base-Backbone interact. energy: 0.519 local terms energy: -124.064962 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -7.451 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: 230 Temperature: 1.350000 Total energy: -193.400552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.400552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.400552 (E_RNA) where: Base-Base interactions energy: -71.713 where: short stacking energy: -66.327 Base-Backbone interact. energy: -1.591 local terms energy: -120.096229 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -14.943 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: 231 Temperature: 0.900000 Total energy: -790.097006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.097006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.097006 (E_RNA) where: Base-Base interactions energy: -542.589 where: short stacking energy: -229.571 Base-Backbone interact. energy: -0.127 local terms energy: -247.381422 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -68.790 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -747.570595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.570595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.570595 (E_RNA) where: Base-Base interactions energy: -516.435 where: short stacking energy: -241.734 Base-Backbone interact. energy: -0.451 local terms energy: -230.684096 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -721.363411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.363411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.363411 (E_RNA) where: Base-Base interactions energy: -497.117 where: short stacking energy: -205.995 Base-Backbone interact. energy: -0.410 local terms energy: -223.836013 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -61.011 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -634.624632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.624632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.624632 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -197.758 Base-Backbone interact. energy: -0.424 local terms energy: -218.105557 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -589.286793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286793 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -170.622 Base-Backbone interact. energy: -1.154 local terms energy: -193.799588 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -511.868955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.868955 (E_RNA) where: Base-Base interactions energy: -334.599 where: short stacking energy: -147.624 Base-Backbone interact. energy: 0.344 local terms energy: -177.613812 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -478.490669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.490669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.490669 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -135.961 Base-Backbone interact. energy: -0.948 local terms energy: -166.727375 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -24.965 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -242.757284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.757284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.757284 (E_RNA) where: Base-Base interactions energy: -90.987 where: short stacking energy: -81.746 Base-Backbone interact. energy: -0.279 local terms energy: -151.491621 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -8.480 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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -277.836345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.836345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.836345 (E_RNA) where: Base-Base interactions energy: -144.488 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.230 local terms energy: -133.117849 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -10.885 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -194.378569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.378569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.378569 (E_RNA) where: Base-Base interactions energy: -72.696 where: short stacking energy: -67.784 Base-Backbone interact. energy: -0.349 local terms energy: -121.333433 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: 3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -794.624273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.624273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.624273 (E_RNA) where: Base-Base interactions energy: -548.265 where: short stacking energy: -237.445 Base-Backbone interact. energy: -0.375 local terms energy: -245.984395 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -73.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -733.459159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.459159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.459159 (E_RNA) where: Base-Base interactions energy: -488.043 where: short stacking energy: -221.677 Base-Backbone interact. energy: 0.994 local terms energy: -246.410120 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -35.959 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: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -709.513696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.513696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.513696 (E_RNA) where: Base-Base interactions energy: -482.194 where: short stacking energy: -203.597 Base-Backbone interact. energy: -0.334 local terms energy: -226.985668 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -643.126664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.126664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.126664 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -209.642 Base-Backbone interact. energy: -0.083 local terms energy: -223.697034 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -55.804 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: 232 Temperature: 1.100000 Total energy: -595.868307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.868307 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -177.409 Base-Backbone interact. energy: 0.188 local terms energy: -188.965724 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -44.294 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -548.620131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.620131 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -197.074 Base-Backbone interact. energy: -0.177 local terms energy: -178.183244 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -494.860352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.860352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.860352 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.101 local terms energy: -170.133270 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -22.741 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -252.482459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.482459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.482459 (E_RNA) where: Base-Base interactions energy: -101.698 where: short stacking energy: -94.820 Base-Backbone interact. energy: 0.084 local terms energy: -150.867707 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -5.284 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -223.081520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.081520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.081520 (E_RNA) where: Base-Base interactions energy: -81.043 where: short stacking energy: -74.870 Base-Backbone interact. energy: -0.132 local terms energy: -141.906600 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -208.496685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.496685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.496685 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -54.768 Base-Backbone interact. energy: 1.348 local terms energy: -140.966306 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: 2.020 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: 233 Temperature: 0.900000 Total energy: -805.667282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.667282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.667282 (E_RNA) where: Base-Base interactions energy: -550.836 where: short stacking energy: -248.549 Base-Backbone interact. energy: -0.916 local terms energy: -253.914753 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -76.772 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -760.597406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.597406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.597406 (E_RNA) where: Base-Base interactions energy: -510.346 where: short stacking energy: -242.594 Base-Backbone interact. energy: -1.458 local terms energy: -248.793307 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -738.785650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.785650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.785650 (E_RNA) where: Base-Base interactions energy: -514.140 where: short stacking energy: -219.923 Base-Backbone interact. energy: -1.438 local terms energy: -223.207283 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -608.877804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.877804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.877804 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -171.967 Base-Backbone interact. energy: 0.436 local terms energy: -202.549333 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -570.771025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771025 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -170.239 Base-Backbone interact. energy: -1.513 local terms energy: -205.565518 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -545.071728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.071728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.071728 (E_RNA) where: Base-Base interactions energy: -349.834 where: short stacking energy: -173.470 Base-Backbone interact. energy: 0.388 local terms energy: -195.625497 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -453.312512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.312512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.312512 (E_RNA) where: Base-Base interactions energy: -290.540 where: short stacking energy: -137.751 Base-Backbone interact. energy: -0.832 local terms energy: -161.940893 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -233.651419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.651419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.651419 (E_RNA) where: Base-Base interactions energy: -85.878 where: short stacking energy: -58.410 Base-Backbone interact. energy: -1.035 local terms energy: -146.738286 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -8.583 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -275.196050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.196050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.196050 (E_RNA) where: Base-Base interactions energy: -119.006 where: short stacking energy: -99.901 Base-Backbone interact. energy: -0.422 local terms energy: -155.767581 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -209.809952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.809952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.809952 (E_RNA) where: Base-Base interactions energy: -74.491 where: short stacking energy: -55.942 Base-Backbone interact. energy: 1.541 local terms energy: -136.859677 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -801.557121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.557121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.557121 (E_RNA) where: Base-Base interactions energy: -533.334 where: short stacking energy: -237.666 Base-Backbone interact. energy: -0.318 local terms energy: -267.904931 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -79.066 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -735.425508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.425508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.425508 (E_RNA) where: Base-Base interactions energy: -496.376 where: short stacking energy: -226.499 Base-Backbone interact. energy: -0.084 local terms energy: -238.965560 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -36.451 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -732.765433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.765433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.765433 (E_RNA) where: Base-Base interactions energy: -501.925 where: short stacking energy: -210.512 Base-Backbone interact. energy: -0.881 local terms energy: -229.959336 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -598.793221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793221 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -180.412 Base-Backbone interact. energy: -0.679 local terms energy: -205.345583 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -563.558729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.558729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558729 (E_RNA) where: Base-Base interactions energy: -350.781 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.315 local terms energy: -212.461785 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -46.476 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.680736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.680736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680736 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -177.880 Base-Backbone interact. energy: -0.379 local terms energy: -202.980949 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -474.812187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.812187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.812187 (E_RNA) where: Base-Base interactions energy: -280.377 where: short stacking energy: -146.394 Base-Backbone interact. energy: 2.950 local terms energy: -197.385863 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -39.827 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -265.283333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.283333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.283333 (E_RNA) where: Base-Base interactions energy: -116.827 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.208 local terms energy: -148.248987 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -243.252214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.252214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.252214 (E_RNA) where: Base-Base interactions energy: -126.817 where: short stacking energy: -74.809 Base-Backbone interact. energy: -2.263 local terms energy: -114.172357 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: 4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -216.843985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.843985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.843985 (E_RNA) where: Base-Base interactions energy: -70.667 where: short stacking energy: -49.420 Base-Backbone interact. energy: -0.098 local terms energy: -146.078808 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -3.812 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -800.891994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.891994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.891994 (E_RNA) where: Base-Base interactions energy: -546.952 where: short stacking energy: -246.470 Base-Backbone interact. energy: 0.003 local terms energy: -253.943529 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -38.937 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -735.814946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.814946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.814946 (E_RNA) where: Base-Base interactions energy: -512.875 where: short stacking energy: -216.306 Base-Backbone interact. energy: 2.503 local terms energy: -225.442998 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -56.524 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -741.810988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.810988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.810988 (E_RNA) where: Base-Base interactions energy: -498.713 where: short stacking energy: -231.417 Base-Backbone interact. energy: -0.774 local terms energy: -242.323783 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -584.335709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.335709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335709 (E_RNA) where: Base-Base interactions energy: -385.252 where: short stacking energy: -208.902 Base-Backbone interact. energy: -0.804 local terms energy: -198.280101 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -587.037825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.037825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.037825 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -159.234 Base-Backbone interact. energy: -1.113 local terms energy: -193.286133 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -585.914592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.914592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.914592 (E_RNA) where: Base-Base interactions energy: -381.542 where: short stacking energy: -175.074 Base-Backbone interact. energy: 0.328 local terms energy: -204.700490 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -422.401236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.401236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.401236 (E_RNA) where: Base-Base interactions energy: -241.251 where: short stacking energy: -131.048 Base-Backbone interact. energy: 2.754 local terms energy: -183.904869 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -32.241 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -266.573415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.573415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.573415 (E_RNA) where: Base-Base interactions energy: -127.400 where: short stacking energy: -92.113 Base-Backbone interact. energy: 0.730 local terms energy: -139.902916 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -242.216735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.216735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.216735 (E_RNA) where: Base-Base interactions energy: -113.385 where: short stacking energy: -62.680 Base-Backbone interact. energy: -1.013 local terms energy: -127.818798 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: 10.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -200.037296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.037296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.037296 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -69.135 Base-Backbone interact. energy: 0.894 local terms energy: -128.823067 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -791.900642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.900642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.900642 (E_RNA) where: Base-Base interactions energy: -548.773 where: short stacking energy: -239.604 Base-Backbone interact. energy: -0.303 local terms energy: -242.824867 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -70.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -742.973140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.973140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.973140 (E_RNA) where: Base-Base interactions energy: -507.296 where: short stacking energy: -230.886 Base-Backbone interact. energy: -0.412 local terms energy: -235.264956 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -736.066449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.066449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.066449 (E_RNA) where: Base-Base interactions energy: -503.200 where: short stacking energy: -219.520 Base-Backbone interact. energy: -0.498 local terms energy: -232.369206 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -598.215009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.215009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215009 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -204.167 Base-Backbone interact. energy: 2.674 local terms energy: -210.641113 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -53.057 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -598.064187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064187 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -196.471 Base-Backbone interact. energy: -0.471 local terms energy: -202.981489 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -51.652 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -533.604671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.604671 (E_RNA) where: Base-Base interactions energy: -342.906 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.528 local terms energy: -190.170556 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -301.380822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.380822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.380822 (E_RNA) where: Base-Base interactions energy: -137.760 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.576 local terms energy: -163.045407 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -321.398488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.398488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.398488 (E_RNA) where: Base-Base interactions energy: -185.687 where: short stacking energy: -106.662 Base-Backbone interact. energy: 3.957 local terms energy: -139.669291 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -220.657591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.657591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.657591 (E_RNA) where: Base-Base interactions energy: -73.259 where: short stacking energy: -65.270 Base-Backbone interact. energy: 1.296 local terms energy: -148.695313 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: 1.395 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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -196.879007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.879007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.879007 (E_RNA) where: Base-Base interactions energy: -91.755 where: short stacking energy: -52.846 Base-Backbone interact. energy: 1.214 local terms energy: -106.337218 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: 9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -802.419193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.419193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.419193 (E_RNA) where: Base-Base interactions energy: -555.013 where: short stacking energy: -249.080 Base-Backbone interact. energy: -0.063 local terms energy: -247.343304 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -72.306 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: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -777.016935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.016935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.016935 (E_RNA) where: Base-Base interactions energy: -524.191 where: short stacking energy: -231.609 Base-Backbone interact. energy: 0.414 local terms energy: -253.240190 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -720.525940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.525940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.525940 (E_RNA) where: Base-Base interactions energy: -502.678 where: short stacking energy: -214.045 Base-Backbone interact. energy: -0.665 local terms energy: -217.182961 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -620.818771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.818771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.818771 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -198.550 Base-Backbone interact. energy: -0.706 local terms energy: -213.457508 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -562.227067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.227067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.227067 (E_RNA) where: Base-Base interactions energy: -352.371 where: short stacking energy: -173.382 Base-Backbone interact. energy: 0.726 local terms energy: -210.581532 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -535.385635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.385635 (E_RNA) where: Base-Base interactions energy: -349.909 where: short stacking energy: -162.592 Base-Backbone interact. energy: 4.029 local terms energy: -189.506264 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -298.264256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.264256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.264256 (E_RNA) where: Base-Base interactions energy: -127.477 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.522 local terms energy: -170.265293 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -13.615 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -321.576543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.576543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.576543 (E_RNA) where: Base-Base interactions energy: -159.605 where: short stacking energy: -95.381 Base-Backbone interact. energy: 4.279 local terms energy: -166.250263 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -280.080699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.080699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.080699 (E_RNA) where: Base-Base interactions energy: -147.269 where: short stacking energy: -73.828 Base-Backbone interact. energy: -1.483 local terms energy: -131.328771 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: 1.041 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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -200.149425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.149425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.149425 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -60.914 Base-Backbone interact. energy: 0.477 local terms energy: -137.281783 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -3.899 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -799.739553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.739553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.739553 (E_RNA) where: Base-Base interactions energy: -549.618 where: short stacking energy: -248.997 Base-Backbone interact. energy: 0.986 local terms energy: -251.107148 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -79.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -766.780981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.780981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.780981 (E_RNA) where: Base-Base interactions energy: -519.993 where: short stacking energy: -246.284 Base-Backbone interact. energy: -0.853 local terms energy: -245.934984 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -725.396223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.396223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.396223 (E_RNA) where: Base-Base interactions energy: -498.202 where: short stacking energy: -204.970 Base-Backbone interact. energy: -2.104 local terms energy: -225.090275 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -603.550061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.550061 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -199.303 Base-Backbone interact. energy: -1.008 local terms energy: -205.349032 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -52.846 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -556.997946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.997946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.997946 (E_RNA) where: Base-Base interactions energy: -354.896 where: short stacking energy: -181.694 Base-Backbone interact. energy: -1.242 local terms energy: -200.860345 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -49.914 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -534.893704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.893704 (E_RNA) where: Base-Base interactions energy: -342.965 where: short stacking energy: -150.660 Base-Backbone interact. energy: 0.536 local terms energy: -192.464488 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -40.604 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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -371.202336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.202336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.202336 (E_RNA) where: Base-Base interactions energy: -210.263 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.932 local terms energy: -160.008077 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -23.197 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -285.739630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.739630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.739630 (E_RNA) where: Base-Base interactions energy: -142.515 where: short stacking energy: -84.747 Base-Backbone interact. energy: -1.276 local terms energy: -141.948261 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -234.533789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.533789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.533789 (E_RNA) where: Base-Base interactions energy: -101.746 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.702 local terms energy: -132.085090 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -227.342956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.342956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.342956 (E_RNA) where: Base-Base interactions energy: -88.639 where: short stacking energy: -82.308 Base-Backbone interact. energy: -1.972 local terms energy: -136.732300 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: 3.633 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -797.384635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.384635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.384635 (E_RNA) where: Base-Base interactions energy: -539.540 where: short stacking energy: -238.811 Base-Backbone interact. energy: -0.432 local terms energy: -257.412995 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -750.980935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.980935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.980935 (E_RNA) where: Base-Base interactions energy: -505.558 where: short stacking energy: -234.082 Base-Backbone interact. energy: -1.100 local terms energy: -244.322569 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -698.750209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.750209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.750209 (E_RNA) where: Base-Base interactions energy: -479.608 where: short stacking energy: -205.857 Base-Backbone interact. energy: -2.509 local terms energy: -216.633950 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -53.631 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: 239 Temperature: 1.050000 Total energy: -606.008667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008667 (E_RNA) where: Base-Base interactions energy: -396.753 where: short stacking energy: -199.619 Base-Backbone interact. energy: -0.739 local terms energy: -208.516327 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -593.204798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.204798 (E_RNA) where: Base-Base interactions energy: -372.423 where: short stacking energy: -192.724 Base-Backbone interact. energy: -1.499 local terms energy: -219.283082 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -53.334 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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -530.683169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.683169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.683169 (E_RNA) where: Base-Base interactions energy: -334.776 where: short stacking energy: -157.513 Base-Backbone interact. energy: -1.707 local terms energy: -194.200715 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -380.849322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.849322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.849322 (E_RNA) where: Base-Base interactions energy: -206.626 where: short stacking energy: -94.439 Base-Backbone interact. energy: -0.619 local terms energy: -173.604388 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -19.662 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -246.582323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.582323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.582323 (E_RNA) where: Base-Base interactions energy: -96.420 where: short stacking energy: -75.141 Base-Backbone interact. energy: 0.114 local terms energy: -150.275586 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -263.375159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.375159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.375159 (E_RNA) where: Base-Base interactions energy: -117.121 where: short stacking energy: -78.112 Base-Backbone interact. energy: 0.544 local terms energy: -146.797676 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -1.053 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -198.860464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.860464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.860464 (E_RNA) where: Base-Base interactions energy: -61.000 where: short stacking energy: -47.872 Base-Backbone interact. energy: -0.837 local terms energy: -137.022991 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.140 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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -768.805888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.805888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.805888 (E_RNA) where: Base-Base interactions energy: -514.774 where: short stacking energy: -247.411 Base-Backbone interact. energy: 0.065 local terms energy: -254.096892 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -773.607790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.607790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.607790 (E_RNA) where: Base-Base interactions energy: -530.279 where: short stacking energy: -232.470 Base-Backbone interact. energy: -0.788 local terms energy: -242.540442 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -70.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -696.930557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.930557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.930557 (E_RNA) where: Base-Base interactions energy: -482.472 where: short stacking energy: -206.429 Base-Backbone interact. energy: -2.025 local terms energy: -212.434205 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -640.514872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.514872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.514872 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -199.322 Base-Backbone interact. energy: 0.980 local terms energy: -202.763554 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -585.759614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.759614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759614 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -175.532 Base-Backbone interact. energy: 0.450 local terms energy: -194.080809 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -523.324873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.324873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.324873 (E_RNA) where: Base-Base interactions energy: -348.488 where: short stacking energy: -175.804 Base-Backbone interact. energy: -1.653 local terms energy: -173.183681 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -363.780598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.780598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.780598 (E_RNA) where: Base-Base interactions energy: -196.984 where: short stacking energy: -90.954 Base-Backbone interact. energy: -1.611 local terms energy: -165.185690 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -19.406 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -274.069467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.069467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.069467 (E_RNA) where: Base-Base interactions energy: -118.852 where: short stacking energy: -89.250 Base-Backbone interact. energy: -0.086 local terms energy: -155.131541 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -252.213162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.213162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.213162 (E_RNA) where: Base-Base interactions energy: -115.089 where: short stacking energy: -72.206 Base-Backbone interact. energy: -1.806 local terms energy: -135.318305 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -1.246 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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -202.838707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.838707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.838707 (E_RNA) where: Base-Base interactions energy: -69.220 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.337 local terms energy: -133.282381 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: 7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -758.852606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.852606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.852606 (E_RNA) where: Base-Base interactions energy: -495.850 where: short stacking energy: -221.687 Base-Backbone interact. energy: -0.225 local terms energy: -262.777897 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -71.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -785.352156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.352156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.352156 (E_RNA) where: Base-Base interactions energy: -550.174 where: short stacking energy: -244.349 Base-Backbone interact. energy: -0.097 local terms energy: -235.081250 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -71.539 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -714.865446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.865446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.865446 (E_RNA) where: Base-Base interactions energy: -487.745 where: short stacking energy: -214.532 Base-Backbone interact. energy: 0.972 local terms energy: -228.093119 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -666.323974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.323974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.323974 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -183.792 Base-Backbone interact. energy: -1.824 local terms energy: -236.309074 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -587.238088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.238088 (E_RNA) where: Base-Base interactions energy: -391.918 where: short stacking energy: -182.719 Base-Backbone interact. energy: -1.037 local terms energy: -194.282632 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -523.425890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.425890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.425890 (E_RNA) where: Base-Base interactions energy: -348.514 where: short stacking energy: -183.250 Base-Backbone interact. energy: -0.407 local terms energy: -174.504688 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -24.470 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -340.206180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.206180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.206180 (E_RNA) where: Base-Base interactions energy: -191.798 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.323 local terms energy: -148.085023 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -256.104693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.104693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.104693 (E_RNA) where: Base-Base interactions energy: -120.056 where: short stacking energy: -89.377 Base-Backbone interact. energy: -0.903 local terms energy: -135.145351 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -231.128421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.128421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.128421 (E_RNA) where: Base-Base interactions energy: -99.363 where: short stacking energy: -76.291 Base-Backbone interact. energy: 1.267 local terms energy: -133.032379 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -3.850 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -195.575900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.575900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.575900 (E_RNA) where: Base-Base interactions energy: -68.001 where: short stacking energy: -61.661 Base-Backbone interact. energy: -1.208 local terms energy: -126.367421 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: 7.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -797.312766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.312766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.312766 (E_RNA) where: Base-Base interactions energy: -542.391 where: short stacking energy: -238.060 Base-Backbone interact. energy: 0.400 local terms energy: -255.321171 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -68.036 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -760.600525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.600525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.600525 (E_RNA) where: Base-Base interactions energy: -528.576 where: short stacking energy: -228.571 Base-Backbone interact. energy: 0.420 local terms energy: -232.445053 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -720.294356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.294356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.294356 (E_RNA) where: Base-Base interactions energy: -498.410 where: short stacking energy: -214.829 Base-Backbone interact. energy: -0.794 local terms energy: -221.090359 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -700.666675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.666675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.666675 (E_RNA) where: Base-Base interactions energy: -461.088 where: short stacking energy: -218.219 Base-Backbone interact. energy: -1.568 local terms energy: -238.010224 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -587.404298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.404298 (E_RNA) where: Base-Base interactions energy: -386.995 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.957 local terms energy: -199.451619 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -34.257 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: 242 Temperature: 1.150000 Total energy: -498.154848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.154848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.154848 (E_RNA) where: Base-Base interactions energy: -319.903 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.710 local terms energy: -177.542341 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -360.474054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.474054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.474054 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -99.386 Base-Backbone interact. energy: -0.733 local terms energy: -158.548702 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -271.856287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.856287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.856287 (E_RNA) where: Base-Base interactions energy: -135.469 where: short stacking energy: -91.577 Base-Backbone interact. energy: 0.714 local terms energy: -137.100989 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -220.708629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.708629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.708629 (E_RNA) where: Base-Base interactions energy: -84.214 where: short stacking energy: -64.781 Base-Backbone interact. energy: -0.285 local terms energy: -136.209815 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -238.164935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.164935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.164935 (E_RNA) where: Base-Base interactions energy: -104.944 where: short stacking energy: -79.566 Base-Backbone interact. energy: 0.550 local terms energy: -133.770448 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -797.713366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.713366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.713366 (E_RNA) where: Base-Base interactions energy: -551.654 where: short stacking energy: -243.708 Base-Backbone interact. energy: -0.403 local terms energy: -245.655914 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -759.202332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.202332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.202332 (E_RNA) where: Base-Base interactions energy: -521.210 where: short stacking energy: -229.951 Base-Backbone interact. energy: -1.103 local terms energy: -236.888971 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -66.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -725.642889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.642889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.642889 (E_RNA) where: Base-Base interactions energy: -495.745 where: short stacking energy: -209.545 Base-Backbone interact. energy: -1.143 local terms energy: -228.755501 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -57.494 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -692.144875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.144875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.144875 (E_RNA) where: Base-Base interactions energy: -472.839 where: short stacking energy: -210.455 Base-Backbone interact. energy: 1.353 local terms energy: -220.658920 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -64.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -578.122650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.122650 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -177.363 Base-Backbone interact. energy: -0.805 local terms energy: -209.654903 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -45.011 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -516.698572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.698572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.698572 (E_RNA) where: Base-Base interactions energy: -312.968 where: short stacking energy: -167.624 Base-Backbone interact. energy: -1.093 local terms energy: -202.637797 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -371.847741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.847741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.847741 (E_RNA) where: Base-Base interactions energy: -205.968 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.537 local terms energy: -165.342569 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -18.990 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: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -234.700349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.700349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.700349 (E_RNA) where: Base-Base interactions energy: -105.470 where: short stacking energy: -79.216 Base-Backbone interact. energy: -1.332 local terms energy: -127.898697 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: 3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -213.873376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.873376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.873376 (E_RNA) where: Base-Base interactions energy: -90.373 where: short stacking energy: -74.111 Base-Backbone interact. energy: 0.353 local terms energy: -123.852918 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: 6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -212.538330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.538330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.538330 (E_RNA) where: Base-Base interactions energy: -76.306 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.874 local terms energy: -135.358012 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: 2.767 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -799.433145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.433145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.433145 (E_RNA) where: Base-Base interactions energy: -547.187 where: short stacking energy: -244.050 Base-Backbone interact. energy: -0.635 local terms energy: -251.611059 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -747.365439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.365439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.365439 (E_RNA) where: Base-Base interactions energy: -497.763 where: short stacking energy: -232.019 Base-Backbone interact. energy: -0.504 local terms energy: -249.099242 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -66.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -717.686929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.686929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.686929 (E_RNA) where: Base-Base interactions energy: -486.890 where: short stacking energy: -207.005 Base-Backbone interact. energy: 1.996 local terms energy: -232.792493 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -63.044 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -685.574050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.574050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.574050 (E_RNA) where: Base-Base interactions energy: -462.150 where: short stacking energy: -215.795 Base-Backbone interact. energy: -0.396 local terms energy: -223.027906 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -570.091251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091251 (E_RNA) where: Base-Base interactions energy: -372.512 where: short stacking energy: -173.007 Base-Backbone interact. energy: 1.230 local terms energy: -198.808704 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -496.981061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.981061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.981061 (E_RNA) where: Base-Base interactions energy: -302.300 where: short stacking energy: -131.022 Base-Backbone interact. energy: -1.911 local terms energy: -192.770563 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -31.389 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -384.341299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.341299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.341299 (E_RNA) where: Base-Base interactions energy: -215.088 where: short stacking energy: -131.798 Base-Backbone interact. energy: 3.197 local terms energy: -172.450373 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -295.222369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.222369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.222369 (E_RNA) where: Base-Base interactions energy: -150.162 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.230 local terms energy: -144.830132 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -243.518525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.518525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.518525 (E_RNA) where: Base-Base interactions energy: -90.660 where: short stacking energy: -73.839 Base-Backbone interact. energy: 1.256 local terms energy: -154.114173 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -195.812134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.812134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.812134 (E_RNA) where: Base-Base interactions energy: -69.104 where: short stacking energy: -39.578 Base-Backbone interact. energy: -1.652 local terms energy: -125.055734 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: 7.203 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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -785.455533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.455533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.455533 (E_RNA) where: Base-Base interactions energy: -544.531 where: short stacking energy: -238.583 Base-Backbone interact. energy: -0.313 local terms energy: -240.611079 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -67.568 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -746.706442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.706442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.706442 (E_RNA) where: Base-Base interactions energy: -503.411 where: short stacking energy: -229.156 Base-Backbone interact. energy: 0.310 local terms energy: -243.605506 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -721.571780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.571780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.571780 (E_RNA) where: Base-Base interactions energy: -501.482 where: short stacking energy: -214.745 Base-Backbone interact. energy: -0.811 local terms energy: -219.278259 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -683.278251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.278251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.278251 (E_RNA) where: Base-Base interactions energy: -460.088 where: short stacking energy: -204.666 Base-Backbone interact. energy: 0.554 local terms energy: -223.743986 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -30.310 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -563.408960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.408960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408960 (E_RNA) where: Base-Base interactions energy: -371.998 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.785 local terms energy: -190.626254 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -523.750103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750103 (E_RNA) where: Base-Base interactions energy: -334.145 where: short stacking energy: -157.476 Base-Backbone interact. energy: -2.690 local terms energy: -186.914912 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -362.791207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.791207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.791207 (E_RNA) where: Base-Base interactions energy: -196.590 where: short stacking energy: -96.691 Base-Backbone interact. energy: -1.962 local terms energy: -164.238580 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -23.449 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -297.099763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.099763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.099763 (E_RNA) where: Base-Base interactions energy: -154.838 where: short stacking energy: -93.009 Base-Backbone interact. energy: -0.854 local terms energy: -141.407097 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -12.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -219.038933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.038933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.038933 (E_RNA) where: Base-Base interactions energy: -84.522 where: short stacking energy: -64.975 Base-Backbone interact. energy: -0.777 local terms energy: -133.739751 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -9.218 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -241.573414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.573414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.573414 (E_RNA) where: Base-Base interactions energy: -98.196 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.706 local terms energy: -142.671162 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: 4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -787.724630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.724630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.724630 (E_RNA) where: Base-Base interactions energy: -546.783 where: short stacking energy: -242.062 Base-Backbone interact. energy: -0.299 local terms energy: -240.642194 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -71.448 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -751.475378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.475378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.475378 (E_RNA) where: Base-Base interactions energy: -513.528 where: short stacking energy: -238.811 Base-Backbone interact. energy: 0.073 local terms energy: -238.019981 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -719.270573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.270573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.270573 (E_RNA) where: Base-Base interactions energy: -493.982 where: short stacking energy: -205.956 Base-Backbone interact. energy: -1.490 local terms energy: -223.798550 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -691.995911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.995911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.995911 (E_RNA) where: Base-Base interactions energy: -471.773 where: short stacking energy: -206.705 Base-Backbone interact. energy: -0.318 local terms energy: -219.904594 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -566.160327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.160327 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.880 local terms energy: -196.999484 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -35.021 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: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -508.168765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.168765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.168765 (E_RNA) where: Base-Base interactions energy: -332.622 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.948 local terms energy: -174.598765 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -384.104515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.104515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.104515 (E_RNA) where: Base-Base interactions energy: -228.002 where: short stacking energy: -139.298 Base-Backbone interact. energy: 0.977 local terms energy: -157.079606 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -241.081139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.081139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.081139 (E_RNA) where: Base-Base interactions energy: -100.639 where: short stacking energy: -70.351 Base-Backbone interact. energy: -0.629 local terms energy: -139.812298 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -29.108 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -227.580885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.580885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.580885 (E_RNA) where: Base-Base interactions energy: -102.628 where: short stacking energy: -84.348 Base-Backbone interact. energy: 0.273 local terms energy: -125.225819 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -7.862 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: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -200.363567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.363567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.363567 (E_RNA) where: Base-Base interactions energy: -75.103 where: short stacking energy: -55.554 Base-Backbone interact. energy: 1.784 local terms energy: -127.044686 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -800.941153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.941153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.941153 (E_RNA) where: Base-Base interactions energy: -545.350 where: short stacking energy: -237.827 Base-Backbone interact. energy: -0.668 local terms energy: -254.922959 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -749.997213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.997213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.997213 (E_RNA) where: Base-Base interactions energy: -508.142 where: short stacking energy: -246.288 Base-Backbone interact. energy: 1.030 local terms energy: -242.885111 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -73.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -722.251273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.251273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.251273 (E_RNA) where: Base-Base interactions energy: -489.488 where: short stacking energy: -203.245 Base-Backbone interact. energy: 1.954 local terms energy: -234.717920 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -676.468428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.468428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.468428 (E_RNA) where: Base-Base interactions energy: -453.126 where: short stacking energy: -198.044 Base-Backbone interact. energy: -0.713 local terms energy: -222.629181 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -571.903518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903518 (E_RNA) where: Base-Base interactions energy: -351.772 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.751 local terms energy: -219.381252 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -49.789 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -488.265537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.265537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.265537 (E_RNA) where: Base-Base interactions energy: -306.483 where: short stacking energy: -155.261 Base-Backbone interact. energy: -1.123 local terms energy: -180.659300 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -384.294936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.294936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.294936 (E_RNA) where: Base-Base interactions energy: -214.919 where: short stacking energy: -116.631 Base-Backbone interact. energy: 0.657 local terms energy: -170.032661 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -33.016 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: 247 Temperature: 1.250000 Total energy: -228.668028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.668028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.668028 (E_RNA) where: Base-Base interactions energy: -92.166 where: short stacking energy: -79.612 Base-Backbone interact. energy: 2.316 local terms energy: -138.817666 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: 8.782 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -211.793861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.793861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.793861 (E_RNA) where: Base-Base interactions energy: -79.045 where: short stacking energy: -52.344 Base-Backbone interact. energy: -1.266 local terms energy: -131.482870 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: 5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -215.864469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.864469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.864469 (E_RNA) where: Base-Base interactions energy: -89.628 where: short stacking energy: -72.928 Base-Backbone interact. energy: -0.793 local terms energy: -125.444050 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: 3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -802.868400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.868400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.868400 (E_RNA) where: Base-Base interactions energy: -542.324 where: short stacking energy: -240.652 Base-Backbone interact. energy: -0.683 local terms energy: -259.861645 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -77.705 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -739.877130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.877130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.877130 (E_RNA) where: Base-Base interactions energy: -494.486 where: short stacking energy: -231.765 Base-Backbone interact. energy: -1.044 local terms energy: -244.346652 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -33.324 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -709.812570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.812570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.812570 (E_RNA) where: Base-Base interactions energy: -484.067 where: short stacking energy: -238.692 Base-Backbone interact. energy: 2.306 local terms energy: -228.051641 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -682.961064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.961064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.961064 (E_RNA) where: Base-Base interactions energy: -458.488 where: short stacking energy: -195.186 Base-Backbone interact. energy: -0.478 local terms energy: -223.995247 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -56.785 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: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -516.327152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.327152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.327152 (E_RNA) where: Base-Base interactions energy: -333.699 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.699 local terms energy: -181.928532 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -503.338304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.338304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338304 (E_RNA) where: Base-Base interactions energy: -294.728 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.597 local terms energy: -208.013353 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -49.968 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -263.363907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.363907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.363907 (E_RNA) where: Base-Base interactions energy: -120.032 where: short stacking energy: -89.180 Base-Backbone interact. energy: 2.605 local terms energy: -145.937392 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -326.514106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.514106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.514106 (E_RNA) where: Base-Base interactions energy: -180.716 where: short stacking energy: -101.961 Base-Backbone interact. energy: -1.510 local terms energy: -144.287245 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -3.700 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -217.283026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.283026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.283026 (E_RNA) where: Base-Base interactions energy: -88.733 where: short stacking energy: -72.012 Base-Backbone interact. energy: 1.038 local terms energy: -129.587764 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -203.815000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.815000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.815000 (E_RNA) where: Base-Base interactions energy: -66.898 where: short stacking energy: -65.233 Base-Backbone interact. energy: -0.319 local terms energy: -136.598567 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -809.863597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.863597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.863597 (E_RNA) where: Base-Base interactions energy: -553.422 where: short stacking energy: -239.904 Base-Backbone interact. energy: -0.010 local terms energy: -256.432133 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -74.783 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -761.486447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.486447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.486447 (E_RNA) where: Base-Base interactions energy: -536.872 where: short stacking energy: -232.031 Base-Backbone interact. energy: -0.768 local terms energy: -223.846607 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -66.911 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -697.069690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.069690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.069690 (E_RNA) where: Base-Base interactions energy: -462.435 where: short stacking energy: -218.319 Base-Backbone interact. energy: -1.279 local terms energy: -233.355948 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -31.832 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: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -662.724480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.724480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.724480 (E_RNA) where: Base-Base interactions energy: -453.371 where: short stacking energy: -180.577 Base-Backbone interact. energy: -0.388 local terms energy: -208.965443 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -568.083988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.083988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083988 (E_RNA) where: Base-Base interactions energy: -366.844 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.187 local terms energy: -201.052995 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -499.077560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.077560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.077560 (E_RNA) where: Base-Base interactions energy: -298.873 where: short stacking energy: -153.746 Base-Backbone interact. energy: 0.264 local terms energy: -200.468735 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -320.943778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.943778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.943778 (E_RNA) where: Base-Base interactions energy: -161.818 where: short stacking energy: -93.626 Base-Backbone interact. energy: 2.724 local terms energy: -161.849499 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -7.729 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -327.342134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.342134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.342134 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -106.332 Base-Backbone interact. energy: -0.843 local terms energy: -141.042462 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -216.841538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.841538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.841538 (E_RNA) where: Base-Base interactions energy: -77.007 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.330 local terms energy: -139.504283 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -203.953455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.953455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.953455 (E_RNA) where: Base-Base interactions energy: -69.159 where: short stacking energy: -64.992 Base-Backbone interact. energy: -1.204 local terms energy: -133.591111 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -25.359 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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -761.233281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.233281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.233281 (E_RNA) where: Base-Base interactions energy: -509.487 where: short stacking energy: -232.592 Base-Backbone interact. energy: 0.386 local terms energy: -252.131931 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -784.672526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.672526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.672526 (E_RNA) where: Base-Base interactions energy: -541.466 where: short stacking energy: -217.307 Base-Backbone interact. energy: -0.292 local terms energy: -242.914280 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -64.775 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -685.647156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.647156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.647156 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -210.985 Base-Backbone interact. energy: -0.466 local terms energy: -238.500653 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -61.291 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -672.255487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.255487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.255487 (E_RNA) where: Base-Base interactions energy: -455.111 where: short stacking energy: -199.139 Base-Backbone interact. energy: -0.485 local terms energy: -216.659063 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -587.825166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825166 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -178.358 Base-Backbone interact. energy: -1.111 local terms energy: -198.767423 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -553.575476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575476 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -187.021 Base-Backbone interact. energy: -0.921 local terms energy: -188.102504 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -336.860020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.860020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.860020 (E_RNA) where: Base-Base interactions energy: -197.050 where: short stacking energy: -110.718 Base-Backbone interact. energy: 0.731 local terms energy: -140.541000 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -10.533 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: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -313.030373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.030373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.030373 (E_RNA) where: Base-Base interactions energy: -151.332 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.549 local terms energy: -161.149968 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -18.625 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -264.446691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.446691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.446691 (E_RNA) where: Base-Base interactions energy: -139.466 where: short stacking energy: -93.124 Base-Backbone interact. energy: 0.822 local terms energy: -125.802149 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -225.590752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.590752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.590752 (E_RNA) where: Base-Base interactions energy: -97.529 where: short stacking energy: -68.196 Base-Backbone interact. energy: 1.362 local terms energy: -129.423323 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -757.286739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.286739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.286739 (E_RNA) where: Base-Base interactions energy: -516.097 where: short stacking energy: -231.665 Base-Backbone interact. energy: -0.626 local terms energy: -240.563772 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -770.462738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.462738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.462738 (E_RNA) where: Base-Base interactions energy: -524.420 where: short stacking energy: -226.419 Base-Backbone interact. energy: -1.235 local terms energy: -244.808042 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -65.025 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: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -705.381181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.381181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.381181 (E_RNA) where: Base-Base interactions energy: -477.141 where: short stacking energy: -225.224 Base-Backbone interact. energy: -1.668 local terms energy: -226.571489 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -60.630 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: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -678.321411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.321411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.321411 (E_RNA) where: Base-Base interactions energy: -469.359 where: short stacking energy: -207.910 Base-Backbone interact. energy: -2.385 local terms energy: -206.577028 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -600.393326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393326 (E_RNA) where: Base-Base interactions energy: -403.798 where: short stacking energy: -191.534 Base-Backbone interact. energy: 2.127 local terms energy: -198.722999 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -555.815755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.815755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815755 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -195.716 Base-Backbone interact. energy: -0.511 local terms energy: -179.858797 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -55.895 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: 251 Temperature: 1.200000 Total energy: -358.870595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.870595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.870595 (E_RNA) where: Base-Base interactions energy: -179.022 where: short stacking energy: -105.083 Base-Backbone interact. energy: -1.038 local terms energy: -178.810383 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -290.931042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.931042 (E_RNA) where: Base-Base interactions energy: -149.500 where: short stacking energy: -93.797 Base-Backbone interact. energy: 0.396 local terms energy: -141.826691 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -251.127925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.127925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.127925 (E_RNA) where: Base-Base interactions energy: -116.678 where: short stacking energy: -54.115 Base-Backbone interact. energy: -1.294 local terms energy: -133.155289 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -234.855686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.855686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.855686 (E_RNA) where: Base-Base interactions energy: -100.362 where: short stacking energy: -65.636 Base-Backbone interact. energy: 0.088 local terms energy: -134.581137 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -766.634804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.634804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.634804 (E_RNA) where: Base-Base interactions energy: -530.291 where: short stacking energy: -230.987 Base-Backbone interact. energy: 0.176 local terms energy: -236.519439 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -770.932975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.932975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.932975 (E_RNA) where: Base-Base interactions energy: -542.886 where: short stacking energy: -231.838 Base-Backbone interact. energy: -1.115 local terms energy: -226.932216 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -728.850914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.850914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.850914 (E_RNA) where: Base-Base interactions energy: -493.181 where: short stacking energy: -218.740 Base-Backbone interact. energy: -0.703 local terms energy: -234.966842 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -656.662890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.662890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.662890 (E_RNA) where: Base-Base interactions energy: -452.335 where: short stacking energy: -187.308 Base-Backbone interact. energy: -0.167 local terms energy: -204.160488 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -566.116723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.116723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.116723 (E_RNA) where: Base-Base interactions energy: -363.048 where: short stacking energy: -187.184 Base-Backbone interact. energy: -0.120 local terms energy: -202.948041 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -46.630 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -567.376101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.376101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.376101 (E_RNA) where: Base-Base interactions energy: -365.328 where: short stacking energy: -161.014 Base-Backbone interact. energy: 0.319 local terms energy: -202.366844 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -317.561808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.561808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.561808 (E_RNA) where: Base-Base interactions energy: -166.220 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.499 local terms energy: -150.843289 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -17.793 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -322.285554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.285554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.285554 (E_RNA) where: Base-Base interactions energy: -171.760 where: short stacking energy: -72.444 Base-Backbone interact. energy: -1.418 local terms energy: -149.108137 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -4.236 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: 252 Temperature: 1.300000 Total energy: -215.539994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.539994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.539994 (E_RNA) where: Base-Base interactions energy: -98.379 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.395 local terms energy: -116.766136 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: 1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -211.812469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.812469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.812469 (E_RNA) where: Base-Base interactions energy: -83.746 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.652 local terms energy: -127.414901 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -7.049 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -786.499993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.499993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.499993 (E_RNA) where: Base-Base interactions energy: -524.272 where: short stacking energy: -242.926 Base-Backbone interact. energy: 0.404 local terms energy: -262.632058 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -724.826394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.826394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.826394 (E_RNA) where: Base-Base interactions energy: -479.783 where: short stacking energy: -224.570 Base-Backbone interact. energy: -1.878 local terms energy: -243.165177 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -35.783 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -765.615852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.615852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.615852 (E_RNA) where: Base-Base interactions energy: -520.357 where: short stacking energy: -219.356 Base-Backbone interact. energy: -2.144 local terms energy: -243.114806 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -35.376 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -657.221982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.221982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.221982 (E_RNA) where: Base-Base interactions energy: -455.786 where: short stacking energy: -190.229 Base-Backbone interact. energy: -1.164 local terms energy: -200.271934 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -560.147982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147982 (E_RNA) where: Base-Base interactions energy: -359.714 where: short stacking energy: -172.029 Base-Backbone interact. energy: 1.715 local terms energy: -202.148740 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -581.041138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041138 (E_RNA) where: Base-Base interactions energy: -382.161 where: short stacking energy: -183.575 Base-Backbone interact. energy: 0.296 local terms energy: -199.176383 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -323.808314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.808314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.808314 (E_RNA) where: Base-Base interactions energy: -172.291 where: short stacking energy: -100.991 Base-Backbone interact. energy: 0.153 local terms energy: -151.670599 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -315.536214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.536214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.536214 (E_RNA) where: Base-Base interactions energy: -155.040 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.012 local terms energy: -160.483761 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -26.396 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -234.839242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.839242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.839242 (E_RNA) where: Base-Base interactions energy: -98.117 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.367 local terms energy: -136.355327 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: 3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -238.235844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.235844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235844 (E_RNA) where: Base-Base interactions energy: -117.963 where: short stacking energy: -61.699 Base-Backbone interact. energy: 3.660 local terms energy: -123.933644 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: 1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -765.376650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.376650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.376650 (E_RNA) where: Base-Base interactions energy: -521.192 where: short stacking energy: -238.453 Base-Backbone interact. energy: 0.023 local terms energy: -244.207358 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -36.708 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -721.074831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.074831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.074831 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -217.417 Base-Backbone interact. energy: -0.155 local terms energy: -244.680328 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -762.210325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.210325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.210325 (E_RNA) where: Base-Base interactions energy: -526.119 where: short stacking energy: -223.534 Base-Backbone interact. energy: -0.457 local terms energy: -235.633635 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -678.177580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.177580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.177580 (E_RNA) where: Base-Base interactions energy: -457.181 where: short stacking energy: -199.104 Base-Backbone interact. energy: -1.413 local terms energy: -219.583713 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -607.791416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.791416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791416 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -184.297 Base-Backbone interact. energy: -1.958 local terms energy: -200.317719 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -551.009060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.009060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.009060 (E_RNA) where: Base-Base interactions energy: -329.725 where: short stacking energy: -177.016 Base-Backbone interact. energy: -1.925 local terms energy: -219.359062 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -322.295459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.295459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.295459 (E_RNA) where: Base-Base interactions energy: -161.427 where: short stacking energy: -87.308 Base-Backbone interact. energy: 0.137 local terms energy: -161.006176 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -335.096704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.096704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.096704 (E_RNA) where: Base-Base interactions energy: -184.571 where: short stacking energy: -113.292 Base-Backbone interact. energy: -0.733 local terms energy: -149.792067 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -18.809 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -202.125392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.125392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.125392 (E_RNA) where: Base-Base interactions energy: -71.130 where: short stacking energy: -64.014 Base-Backbone interact. energy: 0.860 local terms energy: -131.855860 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -210.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.219589 (E_RNA) where: Base-Base interactions energy: -86.327 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.911 local terms energy: -122.981841 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -769.345614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.345614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.345614 (E_RNA) where: Base-Base interactions energy: -525.538 where: short stacking energy: -240.010 Base-Backbone interact. energy: -0.631 local terms energy: -243.176621 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -71.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -773.627765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.627765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.627765 (E_RNA) where: Base-Base interactions energy: -525.930 where: short stacking energy: -217.410 Base-Backbone interact. energy: -0.463 local terms energy: -247.234254 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -713.255768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.255768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.255768 (E_RNA) where: Base-Base interactions energy: -464.139 where: short stacking energy: -227.402 Base-Backbone interact. energy: -0.473 local terms energy: -248.643825 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -704.335843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.335843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.335843 (E_RNA) where: Base-Base interactions energy: -487.448 where: short stacking energy: -200.003 Base-Backbone interact. energy: -3.156 local terms energy: -213.732279 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -56.231 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -596.767221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.767221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767221 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -172.671 Base-Backbone interact. energy: -1.958 local terms energy: -207.731822 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -541.995650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.995650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995650 (E_RNA) where: Base-Base interactions energy: -348.179 where: short stacking energy: -169.886 Base-Backbone interact. energy: -1.567 local terms energy: -192.249957 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -336.009658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.009658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.009658 (E_RNA) where: Base-Base interactions energy: -177.410 where: short stacking energy: -97.847 Base-Backbone interact. energy: -1.259 local terms energy: -157.341503 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -29.840 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -367.708641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.708641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.708641 (E_RNA) where: Base-Base interactions energy: -182.686 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.789 local terms energy: -184.233997 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -24.393 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: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -225.877169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.877169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.877169 (E_RNA) where: Base-Base interactions energy: -85.717 where: short stacking energy: -67.173 Base-Backbone interact. energy: 3.627 local terms energy: -143.787440 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -7.335 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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -191.198642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.198642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.198642 (E_RNA) where: Base-Base interactions energy: -65.541 where: short stacking energy: -56.568 Base-Backbone interact. energy: 1.804 local terms energy: -127.462234 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: 3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -770.380641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.380641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.380641 (E_RNA) where: Base-Base interactions energy: -532.600 where: short stacking energy: -242.670 Base-Backbone interact. energy: -0.832 local terms energy: -236.948369 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -766.747071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.747071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.747071 (E_RNA) where: Base-Base interactions energy: -519.469 where: short stacking energy: -213.825 Base-Backbone interact. energy: -1.198 local terms energy: -246.079659 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -63.046 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: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -725.874335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.874335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.874335 (E_RNA) where: Base-Base interactions energy: -505.511 where: short stacking energy: -208.154 Base-Backbone interact. energy: -0.339 local terms energy: -220.024085 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -682.012053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.012053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.012053 (E_RNA) where: Base-Base interactions energy: -466.651 where: short stacking energy: -220.649 Base-Backbone interact. energy: -0.090 local terms energy: -215.271658 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -601.905712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.905712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905712 (E_RNA) where: Base-Base interactions energy: -393.351 where: short stacking energy: -188.845 Base-Backbone interact. energy: -0.878 local terms energy: -207.676096 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -595.552212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.552212 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -200.397 Base-Backbone interact. energy: -0.290 local terms energy: -201.285074 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -404.273729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.273729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.273729 (E_RNA) where: Base-Base interactions energy: -234.627 where: short stacking energy: -128.778 Base-Backbone interact. energy: 1.235 local terms energy: -170.881063 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -22.805 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -342.475429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.475429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.475429 (E_RNA) where: Base-Base interactions energy: -197.534 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.946 local terms energy: -143.995682 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -223.174262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.174262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.174262 (E_RNA) where: Base-Base interactions energy: -96.286 where: short stacking energy: -73.627 Base-Backbone interact. energy: 1.049 local terms energy: -127.936755 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -16.024 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -195.124813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.124813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.124813 (E_RNA) where: Base-Base interactions energy: -81.593 where: short stacking energy: -53.985 Base-Backbone interact. energy: -0.259 local terms energy: -113.273133 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: 14.152 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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -762.695404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.695404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.695404 (E_RNA) where: Base-Base interactions energy: -522.089 where: short stacking energy: -235.461 Base-Backbone interact. energy: -0.267 local terms energy: -240.338971 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -71.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -778.464839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.464839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.464839 (E_RNA) where: Base-Base interactions energy: -542.244 where: short stacking energy: -225.216 Base-Backbone interact. energy: -1.482 local terms energy: -234.738336 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -67.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -716.006923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.006923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.006923 (E_RNA) where: Base-Base interactions energy: -498.549 where: short stacking energy: -198.674 Base-Backbone interact. energy: -2.105 local terms energy: -215.353319 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -686.424670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.424670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.424670 (E_RNA) where: Base-Base interactions energy: -457.984 where: short stacking energy: -216.473 Base-Backbone interact. energy: -1.608 local terms energy: -226.832747 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -609.973606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.973606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.973606 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -183.053 Base-Backbone interact. energy: 0.704 local terms energy: -222.246912 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -45.676 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -597.115309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.115309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.115309 (E_RNA) where: Base-Base interactions energy: -392.581 where: short stacking energy: -182.850 Base-Backbone interact. energy: -2.057 local terms energy: -202.477305 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -22.934 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -347.122884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.122884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.122884 (E_RNA) where: Base-Base interactions energy: -198.334 where: short stacking energy: -106.451 Base-Backbone interact. energy: -0.387 local terms energy: -148.401683 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -273.731730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.731730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731730 (E_RNA) where: Base-Base interactions energy: -133.203 where: short stacking energy: -92.204 Base-Backbone interact. energy: 4.404 local terms energy: -144.932936 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -7.133 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -253.927244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.927244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.927244 (E_RNA) where: Base-Base interactions energy: -131.734 where: short stacking energy: -65.981 Base-Backbone interact. energy: 0.908 local terms energy: -123.101350 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: 4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -181.376440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.376440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.376440 (E_RNA) where: Base-Base interactions energy: -60.910 where: short stacking energy: -50.517 Base-Backbone interact. energy: 0.078 local terms energy: -120.545160 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: 9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -760.585703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.585703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.585703 (E_RNA) where: Base-Base interactions energy: -507.474 where: short stacking energy: -228.137 Base-Backbone interact. energy: -0.188 local terms energy: -252.923317 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -766.487654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.487654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.487654 (E_RNA) where: Base-Base interactions energy: -535.427 where: short stacking energy: -222.534 Base-Backbone interact. energy: -0.495 local terms energy: -230.565459 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -715.502305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.502305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.502305 (E_RNA) where: Base-Base interactions energy: -490.309 where: short stacking energy: -216.612 Base-Backbone interact. energy: -1.540 local terms energy: -223.653419 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -58.240 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -691.135541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.135541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.135541 (E_RNA) where: Base-Base interactions energy: -456.448 where: short stacking energy: -211.663 Base-Backbone interact. energy: -1.226 local terms energy: -233.461297 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -66.727 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -610.838924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838924 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -185.388 Base-Backbone interact. energy: -1.239 local terms energy: -195.566207 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -574.388828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.388828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.388828 (E_RNA) where: Base-Base interactions energy: -370.585 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.322 local terms energy: -203.481699 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -380.246025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.246025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.246025 (E_RNA) where: Base-Base interactions energy: -213.674 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.069 local terms energy: -166.502146 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -284.831032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.831032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.831032 (E_RNA) where: Base-Base interactions energy: -141.713 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.740 local terms energy: -142.377237 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -7.247 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -227.655268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.655268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.655268 (E_RNA) where: Base-Base interactions energy: -95.285 where: short stacking energy: -67.612 Base-Backbone interact. energy: -1.934 local terms energy: -130.436293 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -213.434750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.434750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.434750 (E_RNA) where: Base-Base interactions energy: -93.056 where: short stacking energy: -73.617 Base-Backbone interact. energy: -0.703 local terms energy: -119.676123 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: 3.271 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: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -772.286361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.286361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.286361 (E_RNA) where: Base-Base interactions energy: -529.328 where: short stacking energy: -242.359 Base-Backbone interact. energy: 0.219 local terms energy: -243.177481 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -73.640 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: 259 Temperature: 0.950000 Total energy: -772.887823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.887823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.887823 (E_RNA) where: Base-Base interactions energy: -526.650 where: short stacking energy: -225.500 Base-Backbone interact. energy: -0.646 local terms energy: -245.591175 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -70.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -655.455987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.455987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.455987 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -206.483 Base-Backbone interact. energy: -0.578 local terms energy: -222.734983 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -716.901699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.901699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.901699 (E_RNA) where: Base-Base interactions energy: -477.988 where: short stacking energy: -233.901 Base-Backbone interact. energy: -1.401 local terms energy: -237.512717 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -605.458430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.458430 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -176.757 Base-Backbone interact. energy: -0.270 local terms energy: -185.809872 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -42.618 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: 259 Temperature: 1.150000 Total energy: -592.644954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644954 (E_RNA) where: Base-Base interactions energy: -385.193 where: short stacking energy: -183.577 Base-Backbone interact. energy: -0.050 local terms energy: -207.402145 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -399.914022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.914022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.914022 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.421 local terms energy: -171.978699 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -269.967069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.967069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.967069 (E_RNA) where: Base-Base interactions energy: -114.274 where: short stacking energy: -76.326 Base-Backbone interact. energy: 1.366 local terms energy: -157.058835 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -216.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.438926 (E_RNA) where: Base-Base interactions energy: -72.363 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.585 local terms energy: -143.490629 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: 6.783 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -201.432469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.432469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.432469 (E_RNA) where: Base-Base interactions energy: -67.015 where: short stacking energy: -50.537 Base-Backbone interact. energy: 1.627 local terms energy: -136.044246 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: 7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -792.265748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.265748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.265748 (E_RNA) where: Base-Base interactions energy: -547.884 where: short stacking energy: -233.238 Base-Backbone interact. energy: -0.481 local terms energy: -243.900605 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -72.478 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -746.480870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.480870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.480870 (E_RNA) where: Base-Base interactions energy: -509.234 where: short stacking energy: -221.163 Base-Backbone interact. energy: -0.635 local terms energy: -236.611262 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -702.646745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.646745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.646745 (E_RNA) where: Base-Base interactions energy: -466.518 where: short stacking energy: -218.580 Base-Backbone interact. energy: 1.308 local terms energy: -237.437077 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -38.259 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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -629.933841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.933841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.933841 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -192.588 Base-Backbone interact. energy: -0.484 local terms energy: -213.766085 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -603.497746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.497746 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -184.849 Base-Backbone interact. energy: -0.171 local terms energy: -202.215280 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -54.018 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: 260 Temperature: 1.150000 Total energy: -606.726674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.726674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.726674 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -182.241 Base-Backbone interact. energy: -0.321 local terms energy: -199.518807 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -276.838250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.838250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.838250 (E_RNA) where: Base-Base interactions energy: -119.063 where: short stacking energy: -93.744 Base-Backbone interact. energy: -1.786 local terms energy: -155.989288 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -11.179 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -376.775424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.775424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.775424 (E_RNA) where: Base-Base interactions energy: -225.466 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.433 local terms energy: -150.876105 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -9.625 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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -217.295550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.295550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.295550 (E_RNA) where: Base-Base interactions energy: -81.641 where: short stacking energy: -83.319 Base-Backbone interact. energy: 0.655 local terms energy: -136.309519 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -222.757107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.757107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.757107 (E_RNA) where: Base-Base interactions energy: -87.312 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.120 local terms energy: -135.326033 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -18.926 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: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -784.227087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.227087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.227087 (E_RNA) where: Base-Base interactions energy: -533.623 where: short stacking energy: -232.440 Base-Backbone interact. energy: -0.467 local terms energy: -250.136394 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -733.438258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.438258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.438258 (E_RNA) where: Base-Base interactions energy: -502.728 where: short stacking energy: -230.812 Base-Backbone interact. energy: -0.367 local terms energy: -230.343175 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -723.964920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.964920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.964920 (E_RNA) where: Base-Base interactions energy: -488.809 where: short stacking energy: -237.688 Base-Backbone interact. energy: -0.797 local terms energy: -234.359392 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -26.572 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -600.379815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.379815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379815 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -183.580 Base-Backbone interact. energy: 0.885 local terms energy: -209.285612 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -45.614 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -613.271020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.271020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.271020 (E_RNA) where: Base-Base interactions energy: -386.530 where: short stacking energy: -177.558 Base-Backbone interact. energy: -1.184 local terms energy: -225.556951 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -58.256 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -596.914204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.914204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.914204 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -177.968 Base-Backbone interact. energy: 0.584 local terms energy: -196.520703 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.119 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: 261 Temperature: 1.200000 Total energy: -278.456751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.456751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.456751 (E_RNA) where: Base-Base interactions energy: -129.321 where: short stacking energy: -67.400 Base-Backbone interact. energy: -1.092 local terms energy: -148.042830 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -380.497099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.497099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.497099 (E_RNA) where: Base-Base interactions energy: -204.018 where: short stacking energy: -102.562 Base-Backbone interact. energy: -0.423 local terms energy: -176.055647 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -27.557 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: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -250.529445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.529445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.529445 (E_RNA) where: Base-Base interactions energy: -110.712 where: short stacking energy: -65.865 Base-Backbone interact. energy: -1.141 local terms energy: -138.676319 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -2.686 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -211.252051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.252051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.252051 (E_RNA) where: Base-Base interactions energy: -79.872 where: short stacking energy: -72.049 Base-Backbone interact. energy: -1.474 local terms energy: -129.906320 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: 4.844 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: 262 Temperature: 0.900000 Total energy: -794.251301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.251301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.251301 (E_RNA) where: Base-Base interactions energy: -544.699 where: short stacking energy: -239.240 Base-Backbone interact. energy: -0.025 local terms energy: -249.527458 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -40.535 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: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -761.263358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.263358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.263358 (E_RNA) where: Base-Base interactions energy: -510.628 where: short stacking energy: -232.481 Base-Backbone interact. energy: -1.059 local terms energy: -249.577184 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -72.053 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: 262 Temperature: 1.000000 Total energy: -726.559180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.559180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.559180 (E_RNA) where: Base-Base interactions energy: -487.148 where: short stacking energy: -229.236 Base-Backbone interact. energy: 0.636 local terms energy: -240.046389 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -65.695 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -609.724945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.724945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.724945 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -180.765 Base-Backbone interact. energy: -0.467 local terms energy: -194.434223 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -594.131694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.131694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131694 (E_RNA) where: Base-Base interactions energy: -386.037 where: short stacking energy: -186.624 Base-Backbone interact. energy: 0.493 local terms energy: -208.588426 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -50.185 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -584.845834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845834 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.908 local terms energy: -197.822793 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -390.069322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.069322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.069322 (E_RNA) where: Base-Base interactions energy: -236.274 where: short stacking energy: -126.127 Base-Backbone interact. energy: 0.340 local terms energy: -154.134657 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -278.760137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.760137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.760137 (E_RNA) where: Base-Base interactions energy: -139.703 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.554 local terms energy: -138.503103 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -6.585 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -234.001938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.001938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.001938 (E_RNA) where: Base-Base interactions energy: -115.992 where: short stacking energy: -60.718 Base-Backbone interact. energy: -1.792 local terms energy: -116.218290 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: 10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -226.810756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.810756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.810756 (E_RNA) where: Base-Base interactions energy: -92.816 where: short stacking energy: -51.889 Base-Backbone interact. energy: -0.612 local terms energy: -133.383492 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: 13.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -795.634403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.634403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.634403 (E_RNA) where: Base-Base interactions energy: -531.121 where: short stacking energy: -240.130 Base-Backbone interact. energy: -0.737 local terms energy: -263.777079 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -72.075 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: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -753.124737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.124737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.124737 (E_RNA) where: Base-Base interactions energy: -507.331 where: short stacking energy: -219.103 Base-Backbone interact. energy: -0.699 local terms energy: -245.094026 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -72.024 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: 263 Temperature: 1.000000 Total energy: -708.202997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.202997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.202997 (E_RNA) where: Base-Base interactions energy: -475.709 where: short stacking energy: -205.289 Base-Backbone interact. energy: 0.852 local terms energy: -233.346422 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -619.787430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.787430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.787430 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -180.522 Base-Backbone interact. energy: -0.354 local terms energy: -203.382546 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -51.591 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -620.844090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.844090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.844090 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -186.241 Base-Backbone interact. energy: -1.498 local terms energy: -212.038711 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -604.535979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535979 (E_RNA) where: Base-Base interactions energy: -389.036 where: short stacking energy: -184.641 Base-Backbone interact. energy: 1.034 local terms energy: -216.534420 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -384.551977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.551977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.551977 (E_RNA) where: Base-Base interactions energy: -223.776 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.397 local terms energy: -160.378535 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -6.424 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -315.837134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.837134 (E_RNA) where: Base-Base interactions energy: -161.391 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.774 local terms energy: -153.672599 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -218.753851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.753851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.753851 (E_RNA) where: Base-Base interactions energy: -72.942 where: short stacking energy: -65.566 Base-Backbone interact. energy: 0.056 local terms energy: -145.867903 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -6.576 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: 263 Temperature: 1.350000 Total energy: -280.995352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.995352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.995352 (E_RNA) where: Base-Base interactions energy: -159.440 where: short stacking energy: -89.371 Base-Backbone interact. energy: -0.974 local terms energy: -120.581814 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -5.720 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -812.374505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.374505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.374505 (E_RNA) where: Base-Base interactions energy: -544.994 where: short stacking energy: -236.568 Base-Backbone interact. energy: -0.025 local terms energy: -267.355276 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -752.535793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.535793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.535793 (E_RNA) where: Base-Base interactions energy: -509.950 where: short stacking energy: -230.792 Base-Backbone interact. energy: 0.596 local terms energy: -243.182403 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -69.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -698.806235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.806235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.806235 (E_RNA) where: Base-Base interactions energy: -453.155 where: short stacking energy: -224.211 Base-Backbone interact. energy: 1.403 local terms energy: -247.053410 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -72.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -624.769636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.769636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.769636 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.710 local terms energy: -213.554355 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -659.908100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.908100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.908100 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -195.179 Base-Backbone interact. energy: -0.769 local terms energy: -223.267524 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -54.846 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -608.841739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.841739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841739 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -183.287 Base-Backbone interact. energy: -0.506 local terms energy: -195.933352 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -405.345526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.345526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.345526 (E_RNA) where: Base-Base interactions energy: -245.958 where: short stacking energy: -99.316 Base-Backbone interact. energy: -1.595 local terms energy: -157.792723 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -285.609745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.609745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.609745 (E_RNA) where: Base-Base interactions energy: -147.765 where: short stacking energy: -93.838 Base-Backbone interact. energy: 0.169 local terms energy: -138.013914 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -300.417911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.417911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.417911 (E_RNA) where: Base-Base interactions energy: -161.622 where: short stacking energy: -78.491 Base-Backbone interact. energy: 0.043 local terms energy: -138.839415 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -212.833855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.833855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.833855 (E_RNA) where: Base-Base interactions energy: -85.365 where: short stacking energy: -78.263 Base-Backbone interact. energy: -1.373 local terms energy: -126.095860 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -2.998 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -793.928226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.928226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.928226 (E_RNA) where: Base-Base interactions energy: -534.726 where: short stacking energy: -227.476 Base-Backbone interact. energy: -0.127 local terms energy: -259.075302 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -754.538345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.538345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.538345 (E_RNA) where: Base-Base interactions energy: -509.095 where: short stacking energy: -229.307 Base-Backbone interact. energy: -0.232 local terms energy: -245.211281 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -708.848680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.848680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.848680 (E_RNA) where: Base-Base interactions energy: -465.884 where: short stacking energy: -218.766 Base-Backbone interact. energy: -0.286 local terms energy: -242.678568 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -687.048097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.048097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.048097 (E_RNA) where: Base-Base interactions energy: -459.770 where: short stacking energy: -226.978 Base-Backbone interact. energy: -0.224 local terms energy: -227.053866 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -601.902936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.902936 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.469 local terms energy: -189.128020 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -614.075692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.075692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.075692 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -185.337 Base-Backbone interact. energy: -0.595 local terms energy: -208.513324 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -46.855 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -431.221748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.221748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.221748 (E_RNA) where: Base-Base interactions energy: -260.022 where: short stacking energy: -128.808 Base-Backbone interact. energy: -1.563 local terms energy: -169.637049 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -357.822210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.822210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.822210 (E_RNA) where: Base-Base interactions energy: -186.566 where: short stacking energy: -117.413 Base-Backbone interact. energy: 0.038 local terms energy: -171.294343 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -32.263 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -260.158498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.158498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.158498 (E_RNA) where: Base-Base interactions energy: -116.735 where: short stacking energy: -66.410 Base-Backbone interact. energy: -0.137 local terms energy: -143.286085 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -178.151889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.151889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.151889 (E_RNA) where: Base-Base interactions energy: -73.964 where: short stacking energy: -57.039 Base-Backbone interact. energy: -1.533 local terms energy: -102.654155 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: 9.894 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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -793.848641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.848641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.848641 (E_RNA) where: Base-Base interactions energy: -542.038 where: short stacking energy: -240.060 Base-Backbone interact. energy: -0.203 local terms energy: -251.607802 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -732.372828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.372828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.372828 (E_RNA) where: Base-Base interactions energy: -491.432 where: short stacking energy: -231.794 Base-Backbone interact. energy: 0.170 local terms energy: -241.110808 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -72.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -705.316391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.316391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.316391 (E_RNA) where: Base-Base interactions energy: -468.344 where: short stacking energy: -226.186 Base-Backbone interact. energy: -0.644 local terms energy: -236.328750 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -664.281763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.281763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.281763 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -204.770 Base-Backbone interact. energy: -0.380 local terms energy: -239.598733 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -620.016465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.016465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.016465 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -175.782 Base-Backbone interact. energy: -2.127 local terms energy: -206.874390 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -44.764 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -575.662341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.662341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662341 (E_RNA) where: Base-Base interactions energy: -384.291 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.105 local terms energy: -191.266027 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -402.625529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.625529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.625529 (E_RNA) where: Base-Base interactions energy: -236.300 where: short stacking energy: -103.597 Base-Backbone interact. energy: -1.156 local terms energy: -165.170145 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -21.449 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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -321.259495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.259495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.259495 (E_RNA) where: Base-Base interactions energy: -168.643 where: short stacking energy: -99.673 Base-Backbone interact. energy: -0.960 local terms energy: -151.656712 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -254.336855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.336855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.336855 (E_RNA) where: Base-Base interactions energy: -110.487 where: short stacking energy: -64.842 Base-Backbone interact. energy: -0.746 local terms energy: -143.103791 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -203.569161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.569161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.569161 (E_RNA) where: Base-Base interactions energy: -87.862 where: short stacking energy: -58.560 Base-Backbone interact. energy: 3.038 local terms energy: -118.744934 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -801.244333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.244333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.244333 (E_RNA) where: Base-Base interactions energy: -549.236 where: short stacking energy: -245.528 Base-Backbone interact. energy: -0.953 local terms energy: -251.055779 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -724.336273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.336273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.336273 (E_RNA) where: Base-Base interactions energy: -470.689 where: short stacking energy: -216.488 Base-Backbone interact. energy: -0.080 local terms energy: -253.567720 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -725.909083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.909083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.909083 (E_RNA) where: Base-Base interactions energy: -492.308 where: short stacking energy: -227.341 Base-Backbone interact. energy: 1.192 local terms energy: -234.792973 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -70.086 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: 267 Temperature: 1.050000 Total energy: -661.637200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.637200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.637200 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -214.543 Base-Backbone interact. energy: -0.349 local terms energy: -224.686573 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -617.239123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.239123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.239123 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -180.045 Base-Backbone interact. energy: -1.072 local terms energy: -184.587706 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -601.262551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.262551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262551 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -179.743 Base-Backbone interact. energy: 0.187 local terms energy: -226.001975 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -400.162317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.162317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.162317 (E_RNA) where: Base-Base interactions energy: -248.824 where: short stacking energy: -125.399 Base-Backbone interact. energy: 0.815 local terms energy: -152.153133 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -342.784204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.784204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.784204 (E_RNA) where: Base-Base interactions energy: -180.742 where: short stacking energy: -109.293 Base-Backbone interact. energy: 1.327 local terms energy: -163.369665 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -286.535398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.535398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.535398 (E_RNA) where: Base-Base interactions energy: -140.417 where: short stacking energy: -73.946 Base-Backbone interact. energy: -0.917 local terms energy: -145.201623 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -5.495 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -190.273798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.273798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.273798 (E_RNA) where: Base-Base interactions energy: -69.265 where: short stacking energy: -68.621 Base-Backbone interact. energy: -0.299 local terms energy: -120.710002 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -15.575 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -789.872018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.872018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.872018 (E_RNA) where: Base-Base interactions energy: -543.718 where: short stacking energy: -236.869 Base-Backbone interact. energy: -0.653 local terms energy: -245.500851 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -712.768888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.768888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.768888 (E_RNA) where: Base-Base interactions energy: -463.209 where: short stacking energy: -229.939 Base-Backbone interact. energy: -0.402 local terms energy: -249.158028 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -735.709739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.709739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.709739 (E_RNA) where: Base-Base interactions energy: -505.825 where: short stacking energy: -236.022 Base-Backbone interact. energy: -0.754 local terms energy: -229.130404 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -63.779 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -621.845364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.845364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.845364 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -193.604 Base-Backbone interact. energy: -0.178 local terms energy: -209.530108 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -60.215 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -634.506017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.506017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.506017 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -184.932 Base-Backbone interact. energy: -1.226 local terms energy: -214.747772 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -601.132064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.132064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.132064 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -193.449 Base-Backbone interact. energy: -1.772 local terms energy: -206.170825 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -420.433732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.433732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.433732 (E_RNA) where: Base-Base interactions energy: -243.089 where: short stacking energy: -134.180 Base-Backbone interact. energy: -0.795 local terms energy: -176.550575 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -25.370 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -336.305893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.305893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.305893 (E_RNA) where: Base-Base interactions energy: -187.647 where: short stacking energy: -99.097 Base-Backbone interact. energy: -2.761 local terms energy: -145.898210 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -10.585 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -208.160003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.160003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.160003 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -47.878 Base-Backbone interact. energy: -0.634 local terms energy: -140.488991 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: 8.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -212.869952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.869952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.869952 (E_RNA) where: Base-Base interactions energy: -90.532 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.427 local terms energy: -121.910653 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -9.799 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: 269 Temperature: 0.900000 Total energy: -787.029699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.029699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.029699 (E_RNA) where: Base-Base interactions energy: -530.035 where: short stacking energy: -224.551 Base-Backbone interact. energy: -1.128 local terms energy: -255.867310 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -763.211319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.211319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.211319 (E_RNA) where: Base-Base interactions energy: -523.736 where: short stacking energy: -241.408 Base-Backbone interact. energy: -0.401 local terms energy: -239.074051 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -75.017 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -695.890725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.890725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.890725 (E_RNA) where: Base-Base interactions energy: -449.445 where: short stacking energy: -211.230 Base-Backbone interact. energy: 0.091 local terms energy: -246.536298 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -67.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -650.113389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.113389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.113389 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -198.773 Base-Backbone interact. energy: -0.457 local terms energy: -224.402129 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -61.072 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -610.245148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.245148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.245148 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -176.190 Base-Backbone interact. energy: -1.430 local terms energy: -221.860105 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -554.967167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.967167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.967167 (E_RNA) where: Base-Base interactions energy: -372.422 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.868 local terms energy: -181.677044 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -420.426262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.426262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.426262 (E_RNA) where: Base-Base interactions energy: -269.242 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.203 local terms energy: -150.981155 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -331.727430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.727430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.727430 (E_RNA) where: Base-Base interactions energy: -187.590 where: short stacking energy: -106.729 Base-Backbone interact. energy: -1.142 local terms energy: -142.994992 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -10.658 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -209.693254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.693254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.693254 (E_RNA) where: Base-Base interactions energy: -68.876 where: short stacking energy: -54.026 Base-Backbone interact. energy: 0.468 local terms energy: -141.284677 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -222.873552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.873552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.873552 (E_RNA) where: Base-Base interactions energy: -108.135 where: short stacking energy: -86.471 Base-Backbone interact. energy: -0.577 local terms energy: -114.161093 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: 1.210 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: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -788.989034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.989034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.989034 (E_RNA) where: Base-Base interactions energy: -552.014 where: short stacking energy: -236.547 Base-Backbone interact. energy: 0.817 local terms energy: -237.791843 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -68.737 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -749.763871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.763871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.763871 (E_RNA) where: Base-Base interactions energy: -519.725 where: short stacking energy: -236.483 Base-Backbone interact. energy: -1.062 local terms energy: -228.977140 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -68.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -714.875028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.875028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.875028 (E_RNA) where: Base-Base interactions energy: -494.609 where: short stacking energy: -223.424 Base-Backbone interact. energy: -0.465 local terms energy: -219.800590 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -670.004249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.004249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.004249 (E_RNA) where: Base-Base interactions energy: -450.620 where: short stacking energy: -214.013 Base-Backbone interact. energy: -0.756 local terms energy: -218.628849 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -53.337 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: 270 Temperature: 1.100000 Total energy: -624.132286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.132286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.132286 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -197.698 Base-Backbone interact. energy: -1.046 local terms energy: -209.815984 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -590.847244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847244 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -187.602 Base-Backbone interact. energy: -0.334 local terms energy: -195.358478 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -371.200543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.200543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.200543 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -109.914 Base-Backbone interact. energy: -0.565 local terms energy: -167.690496 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -360.965244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.965244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.965244 (E_RNA) where: Base-Base interactions energy: -201.437 where: short stacking energy: -102.531 Base-Backbone interact. energy: 3.153 local terms energy: -162.680785 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -265.490846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.490846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.490846 (E_RNA) where: Base-Base interactions energy: -121.675 where: short stacking energy: -75.255 Base-Backbone interact. energy: -1.338 local terms energy: -142.478119 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -20.462 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: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -220.741022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.741022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.741022 (E_RNA) where: Base-Base interactions energy: -86.875 where: short stacking energy: -79.058 Base-Backbone interact. energy: -0.305 local terms energy: -133.561390 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -773.221095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.221095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.221095 (E_RNA) where: Base-Base interactions energy: -539.643 where: short stacking energy: -222.288 Base-Backbone interact. energy: -1.049 local terms energy: -232.529772 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -766.804028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.804028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.804028 (E_RNA) where: Base-Base interactions energy: -517.136 where: short stacking energy: -249.909 Base-Backbone interact. energy: 0.950 local terms energy: -250.618342 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -71.455 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: 271 Temperature: 1.000000 Total energy: -720.552573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.552573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.552573 (E_RNA) where: Base-Base interactions energy: -479.664 where: short stacking energy: -228.712 Base-Backbone interact. energy: -0.310 local terms energy: -240.579167 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -33.548 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: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -647.037571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.037571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.037571 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -213.272 Base-Backbone interact. energy: -1.198 local terms energy: -221.361239 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -36.690 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -626.133390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.133390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.133390 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -197.462 Base-Backbone interact. energy: -0.659 local terms energy: -221.055248 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -56.224 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -499.262991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.262991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.262991 (E_RNA) where: Base-Base interactions energy: -320.513 where: short stacking energy: -156.246 Base-Backbone interact. energy: -1.572 local terms energy: -177.177716 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -373.835279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.835279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.835279 (E_RNA) where: Base-Base interactions energy: -208.683 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.723 local terms energy: -164.428889 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -358.894613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.894613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.894613 (E_RNA) where: Base-Base interactions energy: -200.191 where: short stacking energy: -102.895 Base-Backbone interact. energy: 0.603 local terms energy: -159.306475 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -24.478 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: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -270.678772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.678772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.678772 (E_RNA) where: Base-Base interactions energy: -131.460 where: short stacking energy: -92.713 Base-Backbone interact. energy: -1.093 local terms energy: -138.125937 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -198.641508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.641508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.641508 (E_RNA) where: Base-Base interactions energy: -79.818 where: short stacking energy: -55.010 Base-Backbone interact. energy: -1.412 local terms energy: -117.410883 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: 8.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -785.713551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.713551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.713551 (E_RNA) where: Base-Base interactions energy: -550.175 where: short stacking energy: -248.193 Base-Backbone interact. energy: -0.639 local terms energy: -234.899817 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -781.356503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.356503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.356503 (E_RNA) where: Base-Base interactions energy: -530.299 where: short stacking energy: -249.220 Base-Backbone interact. energy: -0.573 local terms energy: -250.484537 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -734.174460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.174460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.174460 (E_RNA) where: Base-Base interactions energy: -500.367 where: short stacking energy: -235.671 Base-Backbone interact. energy: -0.216 local terms energy: -233.591268 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -73.029 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -668.251316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.251316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.251316 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -208.121 Base-Backbone interact. energy: -0.286 local terms energy: -234.987279 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -621.541487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.541487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.541487 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -180.315 Base-Backbone interact. energy: -0.531 local terms energy: -223.653724 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -544.874163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874163 (E_RNA) where: Base-Base interactions energy: -358.775 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.295 local terms energy: -185.804336 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -392.522592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.522592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.522592 (E_RNA) where: Base-Base interactions energy: -257.176 where: short stacking energy: -132.055 Base-Backbone interact. energy: 4.376 local terms energy: -139.722893 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -14.151 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: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -372.058246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.058246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.058246 (E_RNA) where: Base-Base interactions energy: -219.286 where: short stacking energy: -117.723 Base-Backbone interact. energy: -1.269 local terms energy: -151.502785 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -250.311998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.311998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.311998 (E_RNA) where: Base-Base interactions energy: -110.200 where: short stacking energy: -78.348 Base-Backbone interact. energy: -1.076 local terms energy: -139.035796 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: 0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -210.386986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.386986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.386986 (E_RNA) where: Base-Base interactions energy: -86.285 where: short stacking energy: -71.988 Base-Backbone interact. energy: 1.057 local terms energy: -125.158589 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: 7.713 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: 273 Temperature: 0.900000 Total energy: -810.783885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.783885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.783885 (E_RNA) where: Base-Base interactions energy: -553.466 where: short stacking energy: -249.190 Base-Backbone interact. energy: -0.053 local terms energy: -257.264724 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -75.206 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -749.846839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.846839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.846839 (E_RNA) where: Base-Base interactions energy: -508.483 where: short stacking energy: -224.637 Base-Backbone interact. energy: -0.905 local terms energy: -240.459532 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -718.706057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.706057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.706057 (E_RNA) where: Base-Base interactions energy: -478.955 where: short stacking energy: -221.206 Base-Backbone interact. energy: -0.975 local terms energy: -238.776119 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -69.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -689.850909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.850909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.850909 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -211.959 Base-Backbone interact. energy: -0.049 local terms energy: -253.691448 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -620.392940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.392940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.392940 (E_RNA) where: Base-Base interactions energy: -395.985 where: short stacking energy: -189.218 Base-Backbone interact. energy: 1.711 local terms energy: -226.119188 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -57.420 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: 273 Temperature: 1.150000 Total energy: -540.054613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.054613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.054613 (E_RNA) where: Base-Base interactions energy: -358.755 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.633 local terms energy: -180.666100 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -369.988941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.988941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.988941 (E_RNA) where: Base-Base interactions energy: -215.697 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.795 local terms energy: -153.496299 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -321.940586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.940586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.940586 (E_RNA) where: Base-Base interactions energy: -179.042 where: short stacking energy: -95.084 Base-Backbone interact. energy: -0.179 local terms energy: -142.719905 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -216.629172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.629172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.629172 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -56.851 Base-Backbone interact. energy: 3.331 local terms energy: -146.541364 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -188.896906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.896906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.896906 (E_RNA) where: Base-Base interactions energy: -74.256 where: short stacking energy: -62.178 Base-Backbone interact. energy: -0.572 local terms energy: -114.068211 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -21.094 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -804.821007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.821007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.821007 (E_RNA) where: Base-Base interactions energy: -556.998 where: short stacking energy: -242.302 Base-Backbone interact. energy: -0.143 local terms energy: -247.680299 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -76.819 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -750.034881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.034881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.034881 (E_RNA) where: Base-Base interactions energy: -513.937 where: short stacking energy: -244.891 Base-Backbone interact. energy: -0.310 local terms energy: -235.787462 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -711.563105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.563105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.563105 (E_RNA) where: Base-Base interactions energy: -466.726 where: short stacking energy: -217.062 Base-Backbone interact. energy: -1.673 local terms energy: -243.164193 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -72.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -669.809959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.809959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.809959 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -211.173 Base-Backbone interact. energy: -0.201 local terms energy: -240.590511 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -69.077 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -604.294472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.294472 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -180.055 Base-Backbone interact. energy: -1.086 local terms energy: -202.495986 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -46.355 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: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -531.742961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.742961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742961 (E_RNA) where: Base-Base interactions energy: -351.239 where: short stacking energy: -149.367 Base-Backbone interact. energy: -1.757 local terms energy: -178.746685 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -29.812 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: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -383.208921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.208921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.208921 (E_RNA) where: Base-Base interactions energy: -218.236 where: short stacking energy: -110.764 Base-Backbone interact. energy: -3.417 local terms energy: -161.555217 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -350.422318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.422318 (E_RNA) where: Base-Base interactions energy: -190.898 where: short stacking energy: -124.461 Base-Backbone interact. energy: 0.452 local terms energy: -159.975641 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -18.777 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -232.477958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.477958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.477958 (E_RNA) where: Base-Base interactions energy: -92.108 where: short stacking energy: -69.451 Base-Backbone interact. energy: 2.445 local terms energy: -142.814457 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -212.041787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.041787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.041787 (E_RNA) where: Base-Base interactions energy: -85.982 where: short stacking energy: -67.281 Base-Backbone interact. energy: 0.520 local terms energy: -126.580086 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -795.937835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.937835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.937835 (E_RNA) where: Base-Base interactions energy: -546.146 where: short stacking energy: -255.902 Base-Backbone interact. energy: -0.764 local terms energy: -249.028124 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -77.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -750.178091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.178091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.178091 (E_RNA) where: Base-Base interactions energy: -508.440 where: short stacking energy: -234.303 Base-Backbone interact. energy: 0.356 local terms energy: -242.093962 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -38.607 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -735.682646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.682646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.682646 (E_RNA) where: Base-Base interactions energy: -491.787 where: short stacking energy: -233.970 Base-Backbone interact. energy: -0.612 local terms energy: -243.283627 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -33.574 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -661.501703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.501703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.501703 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -212.809 Base-Backbone interact. energy: -0.496 local terms energy: -240.494351 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -65.733 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -604.460942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.460942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460942 (E_RNA) where: Base-Base interactions energy: -403.607 where: short stacking energy: -195.026 Base-Backbone interact. energy: -0.616 local terms energy: -200.237873 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -527.872102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.872102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.872102 (E_RNA) where: Base-Base interactions energy: -344.931 where: short stacking energy: -161.908 Base-Backbone interact. energy: -1.175 local terms energy: -181.765475 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -35.337 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: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -373.708181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.708181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.708181 (E_RNA) where: Base-Base interactions energy: -210.631 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.703 local terms energy: -162.374423 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -287.709370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.709370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.709370 (E_RNA) where: Base-Base interactions energy: -157.488 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.764 local terms energy: -129.457156 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: 0.844 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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -219.630774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.630774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.630774 (E_RNA) where: Base-Base interactions energy: -79.345 where: short stacking energy: -66.790 Base-Backbone interact. energy: -0.666 local terms energy: -139.619813 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -194.673121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.673121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.673121 (E_RNA) where: Base-Base interactions energy: -69.617 where: short stacking energy: -53.248 Base-Backbone interact. energy: 0.364 local terms energy: -125.419960 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -800.691042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.691042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.691042 (E_RNA) where: Base-Base interactions energy: -546.142 where: short stacking energy: -249.551 Base-Backbone interact. energy: -0.371 local terms energy: -254.178192 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -744.899048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.899048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.899048 (E_RNA) where: Base-Base interactions energy: -494.149 where: short stacking energy: -231.865 Base-Backbone interact. energy: -0.858 local terms energy: -249.892350 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -68.254 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -725.610496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.610496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.610496 (E_RNA) where: Base-Base interactions energy: -486.041 where: short stacking energy: -231.276 Base-Backbone interact. energy: -0.028 local terms energy: -239.542111 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -77.358 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -663.719044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.719044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.719044 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -215.385 Base-Backbone interact. energy: -0.161 local terms energy: -230.548534 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -69.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -587.757079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.757079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.757079 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -166.515 Base-Backbone interact. energy: 1.158 local terms energy: -220.948199 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -556.102672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102672 (E_RNA) where: Base-Base interactions energy: -348.451 where: short stacking energy: -178.877 Base-Backbone interact. energy: -0.636 local terms energy: -207.016276 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -29.167 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: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -379.910660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.910660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.910660 (E_RNA) where: Base-Base interactions energy: -203.876 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.695 local terms energy: -175.339740 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -284.549285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.549285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.549285 (E_RNA) where: Base-Base interactions energy: -152.828 where: short stacking energy: -80.492 Base-Backbone interact. energy: -0.851 local terms energy: -130.870162 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -27.550 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: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -205.752741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.752741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.752741 (E_RNA) where: Base-Base interactions energy: -98.117 where: short stacking energy: -62.112 Base-Backbone interact. energy: -1.893 local terms energy: -105.743197 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -3.116 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: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -217.127357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.127357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.127357 (E_RNA) where: Base-Base interactions energy: -90.629 where: short stacking energy: -74.903 Base-Backbone interact. energy: 0.503 local terms energy: -127.000932 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: 1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -790.728159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.728159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.728159 (E_RNA) where: Base-Base interactions energy: -534.397 where: short stacking energy: -226.432 Base-Backbone interact. energy: -0.073 local terms energy: -256.258765 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -36.268 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -749.274637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.274637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.274637 (E_RNA) where: Base-Base interactions energy: -502.385 where: short stacking energy: -235.182 Base-Backbone interact. energy: -1.186 local terms energy: -245.703681 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -69.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -711.381520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.381520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.381520 (E_RNA) where: Base-Base interactions energy: -476.097 where: short stacking energy: -224.648 Base-Backbone interact. energy: -0.258 local terms energy: -235.026569 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -35.815 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -658.391174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.391174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.391174 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -200.961 Base-Backbone interact. energy: -0.899 local terms energy: -229.914625 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -62.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -580.573141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.573141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.573141 (E_RNA) where: Base-Base interactions energy: -372.998 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.122 local terms energy: -207.453362 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -42.418 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -522.511783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.511783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511783 (E_RNA) where: Base-Base interactions energy: -316.121 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.438 local terms energy: -205.952267 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -402.692441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.692441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.692441 (E_RNA) where: Base-Base interactions energy: -217.394 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.322 local terms energy: -184.976621 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -30.769 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -332.019278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.019278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019278 (E_RNA) where: Base-Base interactions energy: -185.838 where: short stacking energy: -107.644 Base-Backbone interact. energy: -1.940 local terms energy: -144.241388 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -14.806 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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -217.806527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.806527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.806527 (E_RNA) where: Base-Base interactions energy: -84.041 where: short stacking energy: -64.677 Base-Backbone interact. energy: -0.853 local terms energy: -132.912255 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: 5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -192.501440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.501440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.501440 (E_RNA) where: Base-Base interactions energy: -69.997 where: short stacking energy: -65.575 Base-Backbone interact. energy: 2.260 local terms energy: -124.764515 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: 5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -782.666727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.666727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.666727 (E_RNA) where: Base-Base interactions energy: -523.147 where: short stacking energy: -238.511 Base-Backbone interact. energy: -0.026 local terms energy: -259.493806 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -781.974573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.974573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.974573 (E_RNA) where: Base-Base interactions energy: -535.702 where: short stacking energy: -239.526 Base-Backbone interact. energy: -0.048 local terms energy: -246.223929 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -69.899 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -720.648407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.648407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.648407 (E_RNA) where: Base-Base interactions energy: -470.193 where: short stacking energy: -222.318 Base-Backbone interact. energy: -0.118 local terms energy: -250.337281 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -69.807 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -670.332978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.332978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.332978 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -216.823 Base-Backbone interact. energy: -0.294 local terms energy: -228.656141 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -68.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -599.380465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.380465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380465 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -194.894 Base-Backbone interact. energy: -1.784 local terms energy: -197.932819 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -50.861 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -476.761158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.761158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.761158 (E_RNA) where: Base-Base interactions energy: -286.429 where: short stacking energy: -130.483 Base-Backbone interact. energy: -2.801 local terms energy: -187.531314 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -349.247300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.247300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.247300 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -110.799 Base-Backbone interact. energy: 0.374 local terms energy: -159.625934 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -15.935 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -339.213620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.213620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.213620 (E_RNA) where: Base-Base interactions energy: -189.985 where: short stacking energy: -89.029 Base-Backbone interact. energy: 1.021 local terms energy: -150.250211 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -219.612547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.612547 (E_RNA) where: Base-Base interactions energy: -84.787 where: short stacking energy: -81.544 Base-Backbone interact. energy: -1.130 local terms energy: -133.695567 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -6.053 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: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -206.200770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.200770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.200770 (E_RNA) where: Base-Base interactions energy: -72.104 where: short stacking energy: -59.216 Base-Backbone interact. energy: -0.479 local terms energy: -133.617090 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: 6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -768.568131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.568131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.568131 (E_RNA) where: Base-Base interactions energy: -538.646 where: short stacking energy: -237.449 Base-Backbone interact. energy: -0.594 local terms energy: -229.327954 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -775.348422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.348422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.348422 (E_RNA) where: Base-Base interactions energy: -524.984 where: short stacking energy: -230.898 Base-Backbone interact. energy: -0.178 local terms energy: -250.187328 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -718.380692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.380692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.380692 (E_RNA) where: Base-Base interactions energy: -474.987 where: short stacking energy: -224.013 Base-Backbone interact. energy: -1.367 local terms energy: -242.026098 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -72.513 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: 279 Temperature: 1.050000 Total energy: -620.456778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.456778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.456778 (E_RNA) where: Base-Base interactions energy: -390.701 where: short stacking energy: -191.578 Base-Backbone interact. energy: -1.028 local terms energy: -228.728516 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -57.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -605.143416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.143416 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.738 local terms energy: -205.823539 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -536.420481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.420481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420481 (E_RNA) where: Base-Base interactions energy: -342.367 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.590 local terms energy: -193.463337 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -364.013050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.013050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.013050 (E_RNA) where: Base-Base interactions energy: -196.797 where: short stacking energy: -109.171 Base-Backbone interact. energy: 0.439 local terms energy: -167.655116 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -25.151 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -285.311137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.311137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.311137 (E_RNA) where: Base-Base interactions energy: -144.973 where: short stacking energy: -83.670 Base-Backbone interact. energy: -1.996 local terms energy: -138.341884 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: 6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -224.919805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.919805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.919805 (E_RNA) where: Base-Base interactions energy: -89.646 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.137 local terms energy: -135.136163 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: 2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -200.125706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.125706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.125706 (E_RNA) where: Base-Base interactions energy: -86.449 where: short stacking energy: -69.426 Base-Backbone interact. energy: -1.864 local terms energy: -111.813224 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: 6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -792.039002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.039002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.039002 (E_RNA) where: Base-Base interactions energy: -546.998 where: short stacking energy: -241.244 Base-Backbone interact. energy: 0.051 local terms energy: -245.091433 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -758.132018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.132018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.132018 (E_RNA) where: Base-Base interactions energy: -519.058 where: short stacking energy: -223.035 Base-Backbone interact. energy: -0.346 local terms energy: -238.728046 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -727.685973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.685973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.685973 (E_RNA) where: Base-Base interactions energy: -487.905 where: short stacking energy: -231.882 Base-Backbone interact. energy: -1.174 local terms energy: -238.607295 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -634.205756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.205756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.205756 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -200.803 Base-Backbone interact. energy: 0.578 local terms energy: -209.451522 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -613.817041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.817041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.817041 (E_RNA) where: Base-Base interactions energy: -398.181 where: short stacking energy: -195.793 Base-Backbone interact. energy: -0.341 local terms energy: -215.294967 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -513.929232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.929232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.929232 (E_RNA) where: Base-Base interactions energy: -319.026 where: short stacking energy: -154.273 Base-Backbone interact. energy: 0.156 local terms energy: -195.058954 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -350.661599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.661599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.661599 (E_RNA) where: Base-Base interactions energy: -208.525 where: short stacking energy: -100.871 Base-Backbone interact. energy: -1.805 local terms energy: -140.332342 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -263.400496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.400496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.400496 (E_RNA) where: Base-Base interactions energy: -132.556 where: short stacking energy: -95.686 Base-Backbone interact. energy: 3.377 local terms energy: -134.221870 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -229.460436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.460436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.460436 (E_RNA) where: Base-Base interactions energy: -103.653 where: short stacking energy: -80.126 Base-Backbone interact. energy: 0.988 local terms energy: -126.795272 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -197.586166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.586166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.586166 (E_RNA) where: Base-Base interactions energy: -66.327 where: short stacking energy: -51.202 Base-Backbone interact. energy: -0.776 local terms energy: -130.483734 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: 1.738 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -799.232766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.232766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.232766 (E_RNA) where: Base-Base interactions energy: -560.633 where: short stacking energy: -238.713 Base-Backbone interact. energy: -0.020 local terms energy: -238.579994 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -33.342 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -769.378730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.378730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.378730 (E_RNA) where: Base-Base interactions energy: -516.851 where: short stacking energy: -226.599 Base-Backbone interact. energy: -0.286 local terms energy: -252.240985 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -739.964372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.964372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.964372 (E_RNA) where: Base-Base interactions energy: -495.037 where: short stacking energy: -238.448 Base-Backbone interact. energy: -1.102 local terms energy: -243.824901 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -72.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -641.286698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.286698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.286698 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -198.892 Base-Backbone interact. energy: -0.631 local terms energy: -214.634760 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -589.807659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.807659 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.538 local terms energy: -216.953030 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -52.815 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: 281 Temperature: 1.150000 Total energy: -514.156402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.156402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.156402 (E_RNA) where: Base-Base interactions energy: -334.679 where: short stacking energy: -161.760 Base-Backbone interact. energy: 1.483 local terms energy: -180.961012 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -325.589687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.589687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.589687 (E_RNA) where: Base-Base interactions energy: -170.862 where: short stacking energy: -88.894 Base-Backbone interact. energy: -0.821 local terms energy: -153.906513 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -323.893271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.893271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.893271 (E_RNA) where: Base-Base interactions energy: -156.841 where: short stacking energy: -88.152 Base-Backbone interact. energy: -0.153 local terms energy: -166.899228 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -207.086822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.086822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.086822 (E_RNA) where: Base-Base interactions energy: -92.207 where: short stacking energy: -62.704 Base-Backbone interact. energy: 2.146 local terms energy: -117.025426 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: 12.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -206.987212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.987212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987212 (E_RNA) where: Base-Base interactions energy: -70.488 where: short stacking energy: -68.218 Base-Backbone interact. energy: -0.537 local terms energy: -135.962247 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -18.552 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -784.995769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.995769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.995769 (E_RNA) where: Base-Base interactions energy: -544.165 where: short stacking energy: -245.556 Base-Backbone interact. energy: -0.065 local terms energy: -240.765728 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -771.551927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.551927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.551927 (E_RNA) where: Base-Base interactions energy: -516.575 where: short stacking energy: -217.204 Base-Backbone interact. energy: -0.225 local terms energy: -254.752885 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -737.079452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.079452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.079452 (E_RNA) where: Base-Base interactions energy: -483.460 where: short stacking energy: -226.501 Base-Backbone interact. energy: -1.093 local terms energy: -252.527056 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -648.861184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.861184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.861184 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -200.666 Base-Backbone interact. energy: -0.219 local terms energy: -217.885913 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -612.693655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.693655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.693655 (E_RNA) where: Base-Base interactions energy: -408.998 where: short stacking energy: -202.102 Base-Backbone interact. energy: 0.915 local terms energy: -204.610229 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -495.098508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.098508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.098508 (E_RNA) where: Base-Base interactions energy: -319.898 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.272 local terms energy: -174.928313 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -353.129337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.129337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.129337 (E_RNA) where: Base-Base interactions energy: -203.806 where: short stacking energy: -101.177 Base-Backbone interact. energy: -2.278 local terms energy: -147.045426 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -4.714 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -360.268667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.268667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.268667 (E_RNA) where: Base-Base interactions energy: -202.033 where: short stacking energy: -111.770 Base-Backbone interact. energy: 0.033 local terms energy: -158.268541 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -250.472713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.472713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.472713 (E_RNA) where: Base-Base interactions energy: -129.340 where: short stacking energy: -88.550 Base-Backbone interact. energy: 1.023 local terms energy: -122.155136 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -201.458460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.458460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.458460 (E_RNA) where: Base-Base interactions energy: -73.852 where: short stacking energy: -62.713 Base-Backbone interact. energy: 0.017 local terms energy: -127.622864 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -779.081967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.081967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.081967 (E_RNA) where: Base-Base interactions energy: -535.510 where: short stacking energy: -234.894 Base-Backbone interact. energy: -0.779 local terms energy: -242.792762 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -73.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -733.735148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.735148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.735148 (E_RNA) where: Base-Base interactions energy: -500.665 where: short stacking energy: -235.265 Base-Backbone interact. energy: -0.218 local terms energy: -232.852399 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -739.661623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.661623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.661623 (E_RNA) where: Base-Base interactions energy: -505.008 where: short stacking energy: -235.641 Base-Backbone interact. energy: -0.347 local terms energy: -234.307074 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -33.869 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -639.098425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.098425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.098425 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -204.082 Base-Backbone interact. energy: 2.223 local terms energy: -226.137507 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -628.566381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.566381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.566381 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -186.032 Base-Backbone interact. energy: -1.064 local terms energy: -210.876512 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -27.529 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -548.007784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.007784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.007784 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -161.308 Base-Backbone interact. energy: -1.525 local terms energy: -190.068261 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -22.103 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: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -376.421603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421603 (E_RNA) where: Base-Base interactions energy: -235.184 where: short stacking energy: -113.584 Base-Backbone interact. energy: 4.044 local terms energy: -145.281857 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -330.666795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.666795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.666795 (E_RNA) where: Base-Base interactions energy: -182.790 where: short stacking energy: -90.970 Base-Backbone interact. energy: -0.866 local terms energy: -147.010405 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -10.914 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -243.532634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.532634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.532634 (E_RNA) where: Base-Base interactions energy: -109.038 where: short stacking energy: -76.985 Base-Backbone interact. energy: -0.680 local terms energy: -133.815206 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -206.249872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.249872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.249872 (E_RNA) where: Base-Base interactions energy: -69.751 where: short stacking energy: -59.411 Base-Backbone interact. energy: -0.636 local terms energy: -135.863227 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -7.619 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: 284 Temperature: 0.900000 Total energy: -779.205390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.205390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.205390 (E_RNA) where: Base-Base interactions energy: -526.598 where: short stacking energy: -225.248 Base-Backbone interact. energy: -0.490 local terms energy: -252.117278 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -38.308 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -748.400197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.400197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.400197 (E_RNA) where: Base-Base interactions energy: -498.628 where: short stacking energy: -237.789 Base-Backbone interact. energy: -0.470 local terms energy: -249.301876 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -38.327 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: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -737.487592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.487592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.487592 (E_RNA) where: Base-Base interactions energy: -510.531 where: short stacking energy: -216.281 Base-Backbone interact. energy: -1.096 local terms energy: -225.860412 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -640.884727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.884727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.884727 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -203.385 Base-Backbone interact. energy: -0.554 local terms energy: -211.095099 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -597.277051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.277051 (E_RNA) where: Base-Base interactions energy: -374.870 where: short stacking energy: -177.565 Base-Backbone interact. energy: -0.742 local terms energy: -221.665457 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -540.430823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.430823 (E_RNA) where: Base-Base interactions energy: -347.773 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.744 local terms energy: -191.914044 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -40.908 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -363.171142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.171142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.171142 (E_RNA) where: Base-Base interactions energy: -203.480 where: short stacking energy: -88.897 Base-Backbone interact. energy: -1.283 local terms energy: -158.408661 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -330.245847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.245847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.245847 (E_RNA) where: Base-Base interactions energy: -183.738 where: short stacking energy: -96.192 Base-Backbone interact. energy: -1.026 local terms energy: -145.482280 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -213.353742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.353742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.353742 (E_RNA) where: Base-Base interactions energy: -78.599 where: short stacking energy: -56.497 Base-Backbone interact. energy: 0.945 local terms energy: -135.700505 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: 9.629 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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -219.545611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.545611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.545611 (E_RNA) where: Base-Base interactions energy: -103.717 where: short stacking energy: -73.320 Base-Backbone interact. energy: -0.816 local terms energy: -115.013179 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: 5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -785.320820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.320820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.320820 (E_RNA) where: Base-Base interactions energy: -531.341 where: short stacking energy: -233.110 Base-Backbone interact. energy: -0.772 local terms energy: -253.207804 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -70.928 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -750.212479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.212479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.212479 (E_RNA) where: Base-Base interactions energy: -506.957 where: short stacking energy: -227.474 Base-Backbone interact. energy: -1.166 local terms energy: -242.088989 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -35.812 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -721.411200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.411200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.411200 (E_RNA) where: Base-Base interactions energy: -485.263 where: short stacking energy: -224.836 Base-Backbone interact. energy: -0.774 local terms energy: -235.374091 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -670.481684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.481684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.481684 (E_RNA) where: Base-Base interactions energy: -455.899 where: short stacking energy: -214.738 Base-Backbone interact. energy: -1.009 local terms energy: -213.574095 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -553.061518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061518 (E_RNA) where: Base-Base interactions energy: -358.630 where: short stacking energy: -180.782 Base-Backbone interact. energy: -0.578 local terms energy: -193.853486 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -555.450558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450558 (E_RNA) where: Base-Base interactions energy: -374.373 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.304 local terms energy: -180.773024 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -33.927 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: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -360.497090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.497090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.497090 (E_RNA) where: Base-Base interactions energy: -203.726 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.212 local terms energy: -156.559476 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -354.077109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.077109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.077109 (E_RNA) where: Base-Base interactions energy: -190.219 where: short stacking energy: -108.491 Base-Backbone interact. energy: -0.541 local terms energy: -163.317608 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.740 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -216.244779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.244779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.244779 (E_RNA) where: Base-Base interactions energy: -80.890 where: short stacking energy: -64.248 Base-Backbone interact. energy: -1.159 local terms energy: -134.196205 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -24.231 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -196.007677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.007677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.007677 (E_RNA) where: Base-Base interactions energy: -74.690 where: short stacking energy: -61.755 Base-Backbone interact. energy: -1.220 local terms energy: -120.097968 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -10.651 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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -791.950909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.950909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.950909 (E_RNA) where: Base-Base interactions energy: -544.578 where: short stacking energy: -245.120 Base-Backbone interact. energy: -0.032 local terms energy: -247.340420 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -70.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -755.165241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.165241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.165241 (E_RNA) where: Base-Base interactions energy: -499.936 where: short stacking energy: -223.155 Base-Backbone interact. energy: -0.382 local terms energy: -254.846701 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -66.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -724.858546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.858546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.858546 (E_RNA) where: Base-Base interactions energy: -483.289 where: short stacking energy: -220.269 Base-Backbone interact. energy: -0.814 local terms energy: -240.755954 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -660.055270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.055270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.055270 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -218.640 Base-Backbone interact. energy: -0.298 local terms energy: -222.387201 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -583.682393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.682393 (E_RNA) where: Base-Base interactions energy: -377.150 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.744 local terms energy: -205.787941 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -540.603613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603613 (E_RNA) where: Base-Base interactions energy: -344.785 where: short stacking energy: -162.337 Base-Backbone interact. energy: 0.530 local terms energy: -196.348310 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -361.881142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.881142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.881142 (E_RNA) where: Base-Base interactions energy: -203.162 where: short stacking energy: -90.950 Base-Backbone interact. energy: -0.640 local terms energy: -158.079256 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -342.691130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.691130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.691130 (E_RNA) where: Base-Base interactions energy: -193.052 where: short stacking energy: -115.619 Base-Backbone interact. energy: -0.857 local terms energy: -148.781804 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -207.779972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.779972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.779972 (E_RNA) where: Base-Base interactions energy: -74.111 where: short stacking energy: -60.775 Base-Backbone interact. energy: -0.346 local terms energy: -133.322989 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: 2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -202.099972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.099972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.099972 (E_RNA) where: Base-Base interactions energy: -78.275 where: short stacking energy: -48.955 Base-Backbone interact. energy: -0.336 local terms energy: -123.489442 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: 1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -781.445295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.445295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.445295 (E_RNA) where: Base-Base interactions energy: -539.845 where: short stacking energy: -223.645 Base-Backbone interact. energy: -0.214 local terms energy: -241.386592 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -71.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -779.500935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.500935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.500935 (E_RNA) where: Base-Base interactions energy: -523.621 where: short stacking energy: -237.534 Base-Backbone interact. energy: -0.332 local terms energy: -255.548723 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -706.554304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.554304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.554304 (E_RNA) where: Base-Base interactions energy: -474.001 where: short stacking energy: -212.347 Base-Backbone interact. energy: -0.355 local terms energy: -232.197469 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -673.405426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.405426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.405426 (E_RNA) where: Base-Base interactions energy: -447.260 where: short stacking energy: -206.908 Base-Backbone interact. energy: -0.974 local terms energy: -225.171235 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -64.285 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -599.334368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334368 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.598 local terms energy: -193.150891 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -533.749714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.749714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.749714 (E_RNA) where: Base-Base interactions energy: -361.430 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.440 local terms energy: -171.879538 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -324.111690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.111690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.111690 (E_RNA) where: Base-Base interactions energy: -164.657 where: short stacking energy: -109.006 Base-Backbone interact. energy: -0.581 local terms energy: -158.873886 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -387.888691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.888691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.888691 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.395 local terms energy: -163.774936 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -207.629513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.629513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.629513 (E_RNA) where: Base-Base interactions energy: -79.510 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.576 local terms energy: -127.543575 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -237.808353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.808353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.808353 (E_RNA) where: Base-Base interactions energy: -104.171 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.397 local terms energy: -133.240316 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: 9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -799.720788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.720788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.720788 (E_RNA) where: Base-Base interactions energy: -538.845 where: short stacking energy: -244.397 Base-Backbone interact. energy: -0.180 local terms energy: -260.695262 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -75.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -757.472461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.472461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.472461 (E_RNA) where: Base-Base interactions energy: -513.792 where: short stacking energy: -245.813 Base-Backbone interact. energy: -0.291 local terms energy: -243.389645 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -681.220393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.220393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.220393 (E_RNA) where: Base-Base interactions energy: -448.320 where: short stacking energy: -210.328 Base-Backbone interact. energy: -0.910 local terms energy: -231.989547 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -33.243 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -714.357984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.357984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.357984 (E_RNA) where: Base-Base interactions energy: -487.382 where: short stacking energy: -217.004 Base-Backbone interact. energy: -0.049 local terms energy: -226.926447 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -601.728539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728539 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -178.572 Base-Backbone interact. energy: -0.531 local terms energy: -194.491948 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -50.206 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: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -533.022364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.022364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.022364 (E_RNA) where: Base-Base interactions energy: -366.330 where: short stacking energy: -148.621 Base-Backbone interact. energy: -1.657 local terms energy: -165.034513 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -330.361640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.361640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.361640 (E_RNA) where: Base-Base interactions energy: -175.143 where: short stacking energy: -95.918 Base-Backbone interact. energy: 1.505 local terms energy: -156.723922 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -347.706700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.706700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.706700 (E_RNA) where: Base-Base interactions energy: -195.678 where: short stacking energy: -114.769 Base-Backbone interact. energy: -0.727 local terms energy: -151.301995 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -216.658042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.658042 (E_RNA) where: Base-Base interactions energy: -74.025 where: short stacking energy: -49.985 Base-Backbone interact. energy: 3.137 local terms energy: -145.769648 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: 6.293 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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -197.293146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.293146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.293146 (E_RNA) where: Base-Base interactions energy: -63.994 where: short stacking energy: -50.553 Base-Backbone interact. energy: -0.644 local terms energy: -132.655279 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: 3.914 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: 289 Temperature: 0.900000 Total energy: -777.050976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.050976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.050976 (E_RNA) where: Base-Base interactions energy: -534.976 where: short stacking energy: -228.425 Base-Backbone interact. energy: -0.176 local terms energy: -241.899041 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -60.922 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -693.894194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.894194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.894194 (E_RNA) where: Base-Base interactions energy: -463.313 where: short stacking energy: -217.016 Base-Backbone interact. energy: -0.170 local terms energy: -230.410750 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -736.186686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.186686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.186686 (E_RNA) where: Base-Base interactions energy: -496.510 where: short stacking energy: -208.584 Base-Backbone interact. energy: -0.042 local terms energy: -239.635447 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -61.838 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -718.841690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.841690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.841690 (E_RNA) where: Base-Base interactions energy: -486.173 where: short stacking energy: -217.798 Base-Backbone interact. energy: -0.160 local terms energy: -232.509011 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -65.993 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: 289 Temperature: 1.100000 Total energy: -600.988778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.988778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988778 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.995 local terms energy: -199.597172 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -44.575 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: 289 Temperature: 1.150000 Total energy: -536.618219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.618219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.618219 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -168.365 Base-Backbone interact. energy: 1.296 local terms energy: -192.015618 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -302.240602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.240602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.240602 (E_RNA) where: Base-Base interactions energy: -145.673 where: short stacking energy: -98.833 Base-Backbone interact. energy: 0.633 local terms energy: -157.200612 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -348.637285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.637285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.637285 (E_RNA) where: Base-Base interactions energy: -202.300 where: short stacking energy: -94.113 Base-Backbone interact. energy: -1.778 local terms energy: -144.558489 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -10.696 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: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -217.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.413316 (E_RNA) where: Base-Base interactions energy: -90.770 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.620 local terms energy: -126.023672 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -3.120 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -208.981587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.981587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.981587 (E_RNA) where: Base-Base interactions energy: -79.911 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.504 local terms energy: -128.566658 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.694 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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -788.000396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.000396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.000396 (E_RNA) where: Base-Base interactions energy: -533.534 where: short stacking energy: -224.324 Base-Backbone interact. energy: -0.615 local terms energy: -253.850948 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -65.447 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -675.080481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.080481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.080481 (E_RNA) where: Base-Base interactions energy: -448.323 where: short stacking energy: -213.627 Base-Backbone interact. energy: -0.160 local terms energy: -226.597286 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -724.476312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.476312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.476312 (E_RNA) where: Base-Base interactions energy: -491.367 where: short stacking energy: -221.872 Base-Backbone interact. energy: -0.487 local terms energy: -232.622276 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -64.360 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: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -704.672911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.672911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.672911 (E_RNA) where: Base-Base interactions energy: -464.008 where: short stacking energy: -210.347 Base-Backbone interact. energy: -0.317 local terms energy: -240.347750 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -40.067 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -621.910971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.910971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.910971 (E_RNA) where: Base-Base interactions energy: -412.715 where: short stacking energy: -192.775 Base-Backbone interact. energy: 0.863 local terms energy: -210.059045 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -50.351 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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -551.784634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.784634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784634 (E_RNA) where: Base-Base interactions energy: -349.921 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.019 local terms energy: -201.845445 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -26.632 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -357.957481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.957481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.957481 (E_RNA) where: Base-Base interactions energy: -187.911 where: short stacking energy: -108.418 Base-Backbone interact. energy: 0.861 local terms energy: -170.906986 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -28.741 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: 290 Temperature: 1.250000 Total energy: -277.298480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.298480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.298480 (E_RNA) where: Base-Base interactions energy: -147.919 where: short stacking energy: -87.066 Base-Backbone interact. energy: -0.052 local terms energy: -129.327260 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -240.090310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.090310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.090310 (E_RNA) where: Base-Base interactions energy: -117.467 where: short stacking energy: -82.556 Base-Backbone interact. energy: 1.337 local terms energy: -123.960451 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: 1.956 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: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -205.779166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.779166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.779166 (E_RNA) where: Base-Base interactions energy: -76.054 where: short stacking energy: -66.945 Base-Backbone interact. energy: -0.212 local terms energy: -129.512713 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: 1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -792.870177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.870177 (E_RNA) where: Base-Base interactions energy: -540.478 where: short stacking energy: -224.011 Base-Backbone interact. energy: 0.278 local terms energy: -252.670136 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -35.241 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -737.865346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.865346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.865346 (E_RNA) where: Base-Base interactions energy: -502.294 where: short stacking energy: -221.565 Base-Backbone interact. energy: -1.448 local terms energy: -234.123143 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -65.487 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -679.051861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.051861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.051861 (E_RNA) where: Base-Base interactions energy: -453.299 where: short stacking energy: -206.092 Base-Backbone interact. energy: -0.361 local terms energy: -225.391718 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -62.201 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: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -694.028574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.028574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.028574 (E_RNA) where: Base-Base interactions energy: -469.411 where: short stacking energy: -213.321 Base-Backbone interact. energy: -0.270 local terms energy: -224.347804 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -578.859781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.859781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.859781 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -164.071 Base-Backbone interact. energy: 0.767 local terms energy: -189.284229 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -546.401334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.401334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.401334 (E_RNA) where: Base-Base interactions energy: -363.810 where: short stacking energy: -156.343 Base-Backbone interact. energy: -1.124 local terms energy: -181.466805 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -364.024864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.024864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.024864 (E_RNA) where: Base-Base interactions energy: -188.700 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.710 local terms energy: -174.615253 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -21.325 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -293.731834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.731834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.731834 (E_RNA) where: Base-Base interactions energy: -142.696 where: short stacking energy: -87.840 Base-Backbone interact. energy: -1.268 local terms energy: -149.767924 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -7.861 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: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -221.003597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.003597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.003597 (E_RNA) where: Base-Base interactions energy: -73.204 where: short stacking energy: -56.981 Base-Backbone interact. energy: -1.602 local terms energy: -146.197205 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: 2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -178.567639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.567639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.567639 (E_RNA) where: Base-Base interactions energy: -75.060 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.227 local terms energy: -103.280106 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: 18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -791.468760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.468760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.468760 (E_RNA) where: Base-Base interactions energy: -555.468 where: short stacking energy: -235.073 Base-Backbone interact. energy: -0.539 local terms energy: -235.461388 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -64.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -740.623775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.623775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.623775 (E_RNA) where: Base-Base interactions energy: -505.217 where: short stacking energy: -218.585 Base-Backbone interact. energy: -0.268 local terms energy: -235.138332 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -60.883 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -729.458806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.458806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.458806 (E_RNA) where: Base-Base interactions energy: -498.204 where: short stacking energy: -222.398 Base-Backbone interact. energy: -0.131 local terms energy: -231.123524 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -60.529 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: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -660.238579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.238579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.238579 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -214.763 Base-Backbone interact. energy: -0.173 local terms energy: -221.531463 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -63.140 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -570.243998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.243998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243998 (E_RNA) where: Base-Base interactions energy: -384.006 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.824 local terms energy: -185.414146 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -567.506133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506133 (E_RNA) where: Base-Base interactions energy: -368.095 where: short stacking energy: -160.170 Base-Backbone interact. energy: -1.123 local terms energy: -198.288243 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -358.006735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.006735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.006735 (E_RNA) where: Base-Base interactions energy: -198.059 where: short stacking energy: -129.375 Base-Backbone interact. energy: 0.895 local terms energy: -160.842903 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -22.138 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: 292 Temperature: 1.250000 Total energy: -332.609354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.609354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.609354 (E_RNA) where: Base-Base interactions energy: -170.147 where: short stacking energy: -114.200 Base-Backbone interact. energy: -1.384 local terms energy: -161.077830 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -20.678 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: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -212.360424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.360424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.360424 (E_RNA) where: Base-Base interactions energy: -87.080 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.502 local terms energy: -124.778875 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -236.542981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.542981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.542981 (E_RNA) where: Base-Base interactions energy: -102.408 where: short stacking energy: -71.437 Base-Backbone interact. energy: 0.004 local terms energy: -134.138730 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -787.384969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.384969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.384969 (E_RNA) where: Base-Base interactions energy: -535.971 where: short stacking energy: -229.013 Base-Backbone interact. energy: -0.792 local terms energy: -250.621898 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -70.480 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -748.013732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.013732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.013732 (E_RNA) where: Base-Base interactions energy: -511.354 where: short stacking energy: -221.984 Base-Backbone interact. energy: 1.189 local terms energy: -237.849062 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -732.364857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.364857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.364857 (E_RNA) where: Base-Base interactions energy: -502.885 where: short stacking energy: -236.845 Base-Backbone interact. energy: -0.193 local terms energy: -229.286482 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -676.783521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.783521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.783521 (E_RNA) where: Base-Base interactions energy: -449.010 where: short stacking energy: -188.092 Base-Backbone interact. energy: -0.515 local terms energy: -227.258525 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -53.862 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -576.209110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209110 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -198.162 Base-Backbone interact. energy: 2.311 local terms energy: -208.604490 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -563.275462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275462 (E_RNA) where: Base-Base interactions energy: -362.862 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.462 local terms energy: -199.951549 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -48.071 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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -345.948311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.948311 (E_RNA) where: Base-Base interactions energy: -179.195 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.505 local terms energy: -166.248220 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -14.480 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -321.596486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.596486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.596486 (E_RNA) where: Base-Base interactions energy: -171.299 where: short stacking energy: -108.525 Base-Backbone interact. energy: 0.400 local terms energy: -150.697287 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -204.588736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.588736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.588736 (E_RNA) where: Base-Base interactions energy: -74.645 where: short stacking energy: -47.567 Base-Backbone interact. energy: 0.057 local terms energy: -130.000160 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: 5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -198.936486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.936486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.936486 (E_RNA) where: Base-Base interactions energy: -71.197 where: short stacking energy: -51.661 Base-Backbone interact. energy: -1.398 local terms energy: -126.341574 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: 10.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -779.853216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.853216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.853216 (E_RNA) where: Base-Base interactions energy: -523.402 where: short stacking energy: -221.338 Base-Backbone interact. energy: -0.263 local terms energy: -256.188393 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -71.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -778.615759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.615759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.615759 (E_RNA) where: Base-Base interactions energy: -534.536 where: short stacking energy: -221.469 Base-Backbone interact. energy: -0.362 local terms energy: -243.718474 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -730.734546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.734546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.734546 (E_RNA) where: Base-Base interactions energy: -503.139 where: short stacking energy: -210.143 Base-Backbone interact. energy: -0.355 local terms energy: -227.240980 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -59.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -688.124362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.124362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.124362 (E_RNA) where: Base-Base interactions energy: -465.369 where: short stacking energy: -222.317 Base-Backbone interact. energy: -0.997 local terms energy: -221.758491 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -33.353 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: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -594.510508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.510508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510508 (E_RNA) where: Base-Base interactions energy: -395.093 where: short stacking energy: -162.839 Base-Backbone interact. energy: -1.024 local terms energy: -198.393173 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -32.815 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: 294 Temperature: 1.150000 Total energy: -545.356316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.356316 (E_RNA) where: Base-Base interactions energy: -349.996 where: short stacking energy: -165.741 Base-Backbone interact. energy: 0.474 local terms energy: -195.834393 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -327.611351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.611351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.611351 (E_RNA) where: Base-Base interactions energy: -151.147 where: short stacking energy: -90.932 Base-Backbone interact. energy: -2.678 local terms energy: -173.786200 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -15.498 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -355.855179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.855179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.855179 (E_RNA) where: Base-Base interactions energy: -180.565 where: short stacking energy: -97.510 Base-Backbone interact. energy: -0.354 local terms energy: -174.936211 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -26.304 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -221.848030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.848030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.848030 (E_RNA) where: Base-Base interactions energy: -84.387 where: short stacking energy: -78.205 Base-Backbone interact. energy: -0.460 local terms energy: -137.001173 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -211.130657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.130657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.130657 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -68.594 Base-Backbone interact. energy: 2.105 local terms energy: -124.183924 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 6.636 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -785.347689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.347689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.347689 (E_RNA) where: Base-Base interactions energy: -529.912 where: short stacking energy: -218.392 Base-Backbone interact. energy: -0.529 local terms energy: -254.906174 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -780.979753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.979753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.979753 (E_RNA) where: Base-Base interactions energy: -537.186 where: short stacking energy: -222.302 Base-Backbone interact. energy: -0.072 local terms energy: -243.721378 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -65.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -733.943503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.943503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.943503 (E_RNA) where: Base-Base interactions energy: -499.441 where: short stacking energy: -219.176 Base-Backbone interact. energy: -1.774 local terms energy: -232.727729 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -666.043209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.043209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.043209 (E_RNA) where: Base-Base interactions energy: -450.369 where: short stacking energy: -214.918 Base-Backbone interact. energy: -0.358 local terms energy: -215.316118 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -598.808799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808799 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -164.385 Base-Backbone interact. energy: 0.385 local terms energy: -192.226207 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -526.835990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.835990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.835990 (E_RNA) where: Base-Base interactions energy: -335.174 where: short stacking energy: -149.122 Base-Backbone interact. energy: -1.655 local terms energy: -190.006505 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -316.473012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.473012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.473012 (E_RNA) where: Base-Base interactions energy: -155.481 where: short stacking energy: -99.904 Base-Backbone interact. energy: 0.528 local terms energy: -161.519774 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -419.441100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.441100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.441100 (E_RNA) where: Base-Base interactions energy: -254.760 where: short stacking energy: -122.045 Base-Backbone interact. energy: 2.385 local terms energy: -167.065623 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -19.912 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -213.431642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.431642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.431642 (E_RNA) where: Base-Base interactions energy: -75.218 where: short stacking energy: -65.409 Base-Backbone interact. energy: -1.076 local terms energy: -137.137091 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: 6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -210.438977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.438977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.438977 (E_RNA) where: Base-Base interactions energy: -87.073 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.556 local terms energy: -122.810719 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -770.947250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.947250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.947250 (E_RNA) where: Base-Base interactions energy: -524.589 where: short stacking energy: -239.088 Base-Backbone interact. energy: -0.192 local terms energy: -246.166000 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -64.277 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -773.146482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.146482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.146482 (E_RNA) where: Base-Base interactions energy: -533.198 where: short stacking energy: -225.261 Base-Backbone interact. energy: -0.755 local terms energy: -239.193632 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -693.806961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.806961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.806961 (E_RNA) where: Base-Base interactions energy: -468.869 where: short stacking energy: -215.229 Base-Backbone interact. energy: 2.719 local terms energy: -227.656741 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -62.770 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -724.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.007231 (E_RNA) where: Base-Base interactions energy: -488.480 where: short stacking energy: -220.663 Base-Backbone interact. energy: -0.060 local terms energy: -235.467232 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -631.418634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.418634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.418634 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -203.613 Base-Backbone interact. energy: -1.093 local terms energy: -224.442834 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -515.486823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.486823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.486823 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.378 local terms energy: -186.186667 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -462.860061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.860061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.860061 (E_RNA) where: Base-Base interactions energy: -268.605 where: short stacking energy: -147.661 Base-Backbone interact. energy: -1.047 local terms energy: -193.208691 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -306.475333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.475333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.475333 (E_RNA) where: Base-Base interactions energy: -149.669 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.624 local terms energy: -156.182707 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -250.536214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.536214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.536214 (E_RNA) where: Base-Base interactions energy: -125.401 where: short stacking energy: -63.183 Base-Backbone interact. energy: -0.982 local terms energy: -124.153155 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.195 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -218.392616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.392616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.392616 (E_RNA) where: Base-Base interactions energy: -105.583 where: short stacking energy: -62.521 Base-Backbone interact. energy: 0.772 local terms energy: -113.581794 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -8.892 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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -781.410164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.410164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.410164 (E_RNA) where: Base-Base interactions energy: -524.885 where: short stacking energy: -234.270 Base-Backbone interact. energy: -0.167 local terms energy: -256.358587 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -34.688 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: 297 Temperature: 0.950000 Total energy: -774.920701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.920701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.920701 (E_RNA) where: Base-Base interactions energy: -537.020 where: short stacking energy: -234.698 Base-Backbone interact. energy: -1.419 local terms energy: -236.482198 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -71.875 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -695.557979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.557979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.557979 (E_RNA) where: Base-Base interactions energy: -455.015 where: short stacking energy: -225.135 Base-Backbone interact. energy: -0.100 local terms energy: -240.442977 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -29.078 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -715.445175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.445175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.445175 (E_RNA) where: Base-Base interactions energy: -479.746 where: short stacking energy: -225.110 Base-Backbone interact. energy: -0.848 local terms energy: -234.851317 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -597.728289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728289 (E_RNA) where: Base-Base interactions energy: -389.708 where: short stacking energy: -182.141 Base-Backbone interact. energy: -0.192 local terms energy: -207.828576 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -51.555 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -537.904010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904010 (E_RNA) where: Base-Base interactions energy: -333.243 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.632 local terms energy: -204.029877 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.967 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: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -403.820903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.820903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.820903 (E_RNA) where: Base-Base interactions energy: -236.255 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.152 local terms energy: -167.413605 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -29.877 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -326.528189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.528189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.528189 (E_RNA) where: Base-Base interactions energy: -183.677 where: short stacking energy: -86.642 Base-Backbone interact. energy: -1.236 local terms energy: -141.615178 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -20.906 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -250.310143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.310143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.310143 (E_RNA) where: Base-Base interactions energy: -117.190 where: short stacking energy: -90.384 Base-Backbone interact. energy: 5.896 local terms energy: -139.016810 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -208.022064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.022064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.022064 (E_RNA) where: Base-Base interactions energy: -62.195 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.598 local terms energy: -145.229756 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: 0.191 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: 298 Temperature: 0.900000 Total energy: -779.663138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.663138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.663138 (E_RNA) where: Base-Base interactions energy: -535.183 where: short stacking energy: -239.123 Base-Backbone interact. energy: -0.544 local terms energy: -243.936315 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -71.481 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: 298 Temperature: 0.950000 Total energy: -760.657011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.657011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.657011 (E_RNA) where: Base-Base interactions energy: -517.972 where: short stacking energy: -226.672 Base-Backbone interact. energy: -0.542 local terms energy: -242.142702 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -64.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -736.455714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.455714 (E_RNA) where: Base-Base interactions energy: -511.279 where: short stacking energy: -220.421 Base-Backbone interact. energy: -1.941 local terms energy: -223.235657 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -62.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -680.662380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.662380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.662380 (E_RNA) where: Base-Base interactions energy: -456.840 where: short stacking energy: -221.215 Base-Backbone interact. energy: 0.594 local terms energy: -224.416765 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -55.336 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -590.290112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290112 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -179.127 Base-Backbone interact. energy: -0.138 local terms energy: -205.443232 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -542.228928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.228928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.228928 (E_RNA) where: Base-Base interactions energy: -351.052 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.694 local terms energy: -190.483028 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -35.431 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -468.036476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.036476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.036476 (E_RNA) where: Base-Base interactions energy: -291.644 where: short stacking energy: -146.036 Base-Backbone interact. energy: 0.565 local terms energy: -176.957355 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -36.942 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -379.544430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.544430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.544430 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -108.341 Base-Backbone interact. energy: -1.292 local terms energy: -169.604726 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -228.224541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.224541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.224541 (E_RNA) where: Base-Base interactions energy: -100.575 where: short stacking energy: -58.657 Base-Backbone interact. energy: 0.810 local terms energy: -128.459645 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -203.207604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.207604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.207604 (E_RNA) where: Base-Base interactions energy: -84.414 where: short stacking energy: -74.155 Base-Backbone interact. energy: 1.975 local terms energy: -120.769002 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: 0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -776.017357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.017357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.017357 (E_RNA) where: Base-Base interactions energy: -537.052 where: short stacking energy: -228.477 Base-Backbone interact. energy: -0.557 local terms energy: -238.408754 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -759.593967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.593967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.593967 (E_RNA) where: Base-Base interactions energy: -515.150 where: short stacking energy: -255.077 Base-Backbone interact. energy: -0.034 local terms energy: -244.410277 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -30.583 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -724.295119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.295119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.295119 (E_RNA) where: Base-Base interactions energy: -497.094 where: short stacking energy: -226.590 Base-Backbone interact. energy: -1.412 local terms energy: -225.789071 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -63.738 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: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -665.875502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.875502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.875502 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -205.476 Base-Backbone interact. energy: -0.068 local terms energy: -232.503684 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -582.591881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.591881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.591881 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -178.899 Base-Backbone interact. energy: -0.187 local terms energy: -212.611629 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -539.288553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.288553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.288553 (E_RNA) where: Base-Base interactions energy: -361.683 where: short stacking energy: -152.260 Base-Backbone interact. energy: 0.071 local terms energy: -177.676523 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -463.956236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.956236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.956236 (E_RNA) where: Base-Base interactions energy: -300.382 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.527 local terms energy: -163.047772 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -29.302 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -340.087911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.087911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.087911 (E_RNA) where: Base-Base interactions energy: -177.861 where: short stacking energy: -88.045 Base-Backbone interact. energy: 2.246 local terms energy: -164.472852 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -35.129 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -234.145141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.145141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.145141 (E_RNA) where: Base-Base interactions energy: -98.226 where: short stacking energy: -86.659 Base-Backbone interact. energy: 0.544 local terms energy: -136.462317 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: 1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -225.743687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.743687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.743687 (E_RNA) where: Base-Base interactions energy: -86.803 where: short stacking energy: -73.519 Base-Backbone interact. energy: 1.918 local terms energy: -140.858455 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -753.757792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.757792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.757792 (E_RNA) where: Base-Base interactions energy: -520.197 where: short stacking energy: -240.230 Base-Backbone interact. energy: -1.167 local terms energy: -232.393551 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -769.071184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.071184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.071184 (E_RNA) where: Base-Base interactions energy: -540.495 where: short stacking energy: -225.767 Base-Backbone interact. energy: -0.939 local terms energy: -227.637695 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -66.935 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -717.882034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.882034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.882034 (E_RNA) where: Base-Base interactions energy: -486.806 where: short stacking energy: -217.495 Base-Backbone interact. energy: -0.853 local terms energy: -230.222925 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -33.886 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -671.848161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.848161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.848161 (E_RNA) where: Base-Base interactions energy: -460.221 where: short stacking energy: -220.737 Base-Backbone interact. energy: -0.688 local terms energy: -210.938865 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -32.362 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: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -586.874072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874072 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -167.668 Base-Backbone interact. energy: 3.665 local terms energy: -202.149617 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -503.371037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.371037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.371037 (E_RNA) where: Base-Base interactions energy: -330.232 where: short stacking energy: -171.289 Base-Backbone interact. energy: -1.591 local terms energy: -171.547533 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -452.579090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.579090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579090 (E_RNA) where: Base-Base interactions energy: -255.276 where: short stacking energy: -144.186 Base-Backbone interact. energy: 1.754 local terms energy: -199.057376 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -40.001 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -301.996586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.996586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.996586 (E_RNA) where: Base-Base interactions energy: -151.549 where: short stacking energy: -93.025 Base-Backbone interact. energy: -1.346 local terms energy: -149.101541 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -12.664 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: 300 Temperature: 1.300000 Total energy: -222.888613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.888613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.888613 (E_RNA) where: Base-Base interactions energy: -66.924 where: short stacking energy: -57.116 Base-Backbone interact. energy: 0.968 local terms energy: -156.932758 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -15.676 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: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -223.799024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.799024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.799024 (E_RNA) where: Base-Base interactions energy: -84.839 where: short stacking energy: -63.773 Base-Backbone interact. energy: 2.741 local terms energy: -141.700714 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: 1.797 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -761.892839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.892839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.892839 (E_RNA) where: Base-Base interactions energy: -523.125 where: short stacking energy: -224.221 Base-Backbone interact. energy: -1.930 local terms energy: -236.837351 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -756.964581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.964581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.964581 (E_RNA) where: Base-Base interactions energy: -514.337 where: short stacking energy: -228.964 Base-Backbone interact. energy: -0.214 local terms energy: -242.413398 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -67.238 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -733.297612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.297612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.297612 (E_RNA) where: Base-Base interactions energy: -493.493 where: short stacking energy: -219.474 Base-Backbone interact. energy: 0.264 local terms energy: -240.068109 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -60.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -663.203253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.203253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.203253 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -215.295 Base-Backbone interact. energy: -0.072 local terms energy: -218.654187 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -589.835588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835588 (E_RNA) where: Base-Base interactions energy: -377.521 where: short stacking energy: -193.053 Base-Backbone interact. energy: -0.335 local terms energy: -211.979583 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -496.730923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.730923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.730923 (E_RNA) where: Base-Base interactions energy: -319.201 where: short stacking energy: -141.444 Base-Backbone interact. energy: 1.453 local terms energy: -178.983234 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -39.124 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -408.673076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.673076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.673076 (E_RNA) where: Base-Base interactions energy: -254.453 where: short stacking energy: -133.439 Base-Backbone interact. energy: 0.903 local terms energy: -155.122716 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -219.996703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.996703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.996703 (E_RNA) where: Base-Base interactions energy: -80.627 where: short stacking energy: -64.350 Base-Backbone interact. energy: -0.374 local terms energy: -138.995072 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -219.929155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.929155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.929155 (E_RNA) where: Base-Base interactions energy: -99.911 where: short stacking energy: -56.505 Base-Backbone interact. energy: -1.000 local terms energy: -119.018275 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: 0.155 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: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -214.954377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.954377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.954377 (E_RNA) where: Base-Base interactions energy: -82.009 where: short stacking energy: -74.287 Base-Backbone interact. energy: -1.008 local terms energy: -131.937532 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: 3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -766.219598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.219598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.219598 (E_RNA) where: Base-Base interactions energy: -525.869 where: short stacking energy: -231.881 Base-Backbone interact. energy: -1.134 local terms energy: -239.216964 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -67.538 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -768.712050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.712050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.712050 (E_RNA) where: Base-Base interactions energy: -530.467 where: short stacking energy: -223.448 Base-Backbone interact. energy: -0.294 local terms energy: -237.950715 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -62.716 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -730.418819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.418819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.418819 (E_RNA) where: Base-Base interactions energy: -506.175 where: short stacking energy: -233.275 Base-Backbone interact. energy: -0.522 local terms energy: -223.721278 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -66.518 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: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -682.475764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.475764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.475764 (E_RNA) where: Base-Base interactions energy: -452.010 where: short stacking energy: -217.725 Base-Backbone interact. energy: -1.395 local terms energy: -229.069985 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -605.619056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619056 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -176.182 Base-Backbone interact. energy: -0.356 local terms energy: -222.520593 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -537.199567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.199567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199567 (E_RNA) where: Base-Base interactions energy: -343.982 where: short stacking energy: -142.590 Base-Backbone interact. energy: 1.585 local terms energy: -194.803134 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -399.926993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.926993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.926993 (E_RNA) where: Base-Base interactions energy: -220.910 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.182 local terms energy: -178.835028 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -221.374322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.374322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.374322 (E_RNA) where: Base-Base interactions energy: -77.537 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.198 local terms energy: -143.639019 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -210.159745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.159745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.159745 (E_RNA) where: Base-Base interactions energy: -73.108 where: short stacking energy: -59.593 Base-Backbone interact. energy: 2.756 local terms energy: -139.808017 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: 8.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -204.644397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.644397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.644397 (E_RNA) where: Base-Base interactions energy: -70.927 where: short stacking energy: -54.808 Base-Backbone interact. energy: -0.590 local terms energy: -133.127651 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -759.189124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.189124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.189124 (E_RNA) where: Base-Base interactions energy: -524.423 where: short stacking energy: -224.151 Base-Backbone interact. energy: -0.975 local terms energy: -233.790877 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -755.099195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.099195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.099195 (E_RNA) where: Base-Base interactions energy: -521.974 where: short stacking energy: -232.980 Base-Backbone interact. energy: -0.814 local terms energy: -232.311241 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -753.163004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.163004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.163004 (E_RNA) where: Base-Base interactions energy: -516.605 where: short stacking energy: -226.273 Base-Backbone interact. energy: -0.525 local terms energy: -236.032925 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -72.963 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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -683.485594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.485594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.485594 (E_RNA) where: Base-Base interactions energy: -458.358 where: short stacking energy: -224.410 Base-Backbone interact. energy: -0.126 local terms energy: -225.001897 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -67.102 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: 303 Temperature: 1.100000 Total energy: -618.300233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.300233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.300233 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -189.660 Base-Backbone interact. energy: 0.260 local terms energy: -193.701257 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -555.268347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268347 (E_RNA) where: Base-Base interactions energy: -359.321 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.873 local terms energy: -195.074633 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -46.284 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -363.226611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226611 (E_RNA) where: Base-Base interactions energy: -211.421 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.515 local terms energy: -151.291165 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -19.063 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: 303 Temperature: 1.250000 Total energy: -230.058114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.058114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.058114 (E_RNA) where: Base-Base interactions energy: -95.058 where: short stacking energy: -52.296 Base-Backbone interact. energy: 0.657 local terms energy: -135.657402 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -19.501 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -226.903280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.903280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.903280 (E_RNA) where: Base-Base interactions energy: -83.911 where: short stacking energy: -61.905 Base-Backbone interact. energy: 1.500 local terms energy: -144.492221 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: 2.526 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -203.263140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.263140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.263140 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -66.688 Base-Backbone interact. energy: 0.233 local terms energy: -133.037451 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -7.390 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -769.123540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.123540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.123540 (E_RNA) where: Base-Base interactions energy: -525.115 where: short stacking energy: -242.497 Base-Backbone interact. energy: -0.092 local terms energy: -243.916292 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -758.039581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.039581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.039581 (E_RNA) where: Base-Base interactions energy: -514.184 where: short stacking energy: -239.145 Base-Backbone interact. energy: -0.283 local terms energy: -243.572276 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -753.081795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.081795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.081795 (E_RNA) where: Base-Base interactions energy: -505.888 where: short stacking energy: -222.477 Base-Backbone interact. energy: 0.229 local terms energy: -247.422598 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -72.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -689.247824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.247824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.247824 (E_RNA) where: Base-Base interactions energy: -476.918 where: short stacking energy: -219.743 Base-Backbone interact. energy: 0.043 local terms energy: -212.372046 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -66.481 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: 304 Temperature: 1.100000 Total energy: -628.675951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.675951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.675951 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -187.169 Base-Backbone interact. energy: 0.212 local terms energy: -220.591105 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -521.976565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.976565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.976565 (E_RNA) where: Base-Base interactions energy: -327.836 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.522 local terms energy: -193.618839 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -362.635280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.635280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.635280 (E_RNA) where: Base-Base interactions energy: -200.824 where: short stacking energy: -122.027 Base-Backbone interact. energy: 1.237 local terms energy: -163.047790 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -16.258 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: 304 Temperature: 1.250000 Total energy: -263.763344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.763344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.763344 (E_RNA) where: Base-Base interactions energy: -132.786 where: short stacking energy: -88.003 Base-Backbone interact. energy: -1.188 local terms energy: -129.789961 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -224.858357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.858357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.858357 (E_RNA) where: Base-Base interactions energy: -80.496 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.670 local terms energy: -143.692353 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -215.453879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.453879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453879 (E_RNA) where: Base-Base interactions energy: -82.975 where: short stacking energy: -69.702 Base-Backbone interact. energy: -2.495 local terms energy: -129.983414 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -778.426914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.426914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.426914 (E_RNA) where: Base-Base interactions energy: -529.572 where: short stacking energy: -238.729 Base-Backbone interact. energy: 0.200 local terms energy: -249.055122 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -769.313273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.313273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.313273 (E_RNA) where: Base-Base interactions energy: -520.168 where: short stacking energy: -240.189 Base-Backbone interact. energy: 2.333 local terms energy: -251.478486 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -72.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -736.445896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.445896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.445896 (E_RNA) where: Base-Base interactions energy: -498.118 where: short stacking energy: -240.342 Base-Backbone interact. energy: -0.135 local terms energy: -238.193066 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -75.180 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -698.810737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.810737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.810737 (E_RNA) where: Base-Base interactions energy: -462.538 where: short stacking energy: -222.903 Base-Backbone interact. energy: -1.827 local terms energy: -234.445999 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -64.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -619.560101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.560101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.560101 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -188.366 Base-Backbone interact. energy: -0.376 local terms energy: -209.245235 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -535.588398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.588398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.588398 (E_RNA) where: Base-Base interactions energy: -350.030 where: short stacking energy: -157.972 Base-Backbone interact. energy: -1.332 local terms energy: -184.226217 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -386.992969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.992969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.992969 (E_RNA) where: Base-Base interactions energy: -225.496 where: short stacking energy: -102.929 Base-Backbone interact. energy: 0.621 local terms energy: -162.117132 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -217.499326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.499326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.499326 (E_RNA) where: Base-Base interactions energy: -76.893 where: short stacking energy: -57.479 Base-Backbone interact. energy: -2.006 local terms energy: -138.600023 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: 8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -230.573838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.573838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.573838 (E_RNA) where: Base-Base interactions energy: -100.374 where: short stacking energy: -73.443 Base-Backbone interact. energy: -0.954 local terms energy: -129.245229 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -225.787690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.787690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.787690 (E_RNA) where: Base-Base interactions energy: -88.898 where: short stacking energy: -50.065 Base-Backbone interact. energy: 0.322 local terms energy: -137.211620 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -765.035990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.035990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.035990 (E_RNA) where: Base-Base interactions energy: -507.290 where: short stacking energy: -225.962 Base-Backbone interact. energy: 0.208 local terms energy: -257.953779 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -759.462109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.462109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.462109 (E_RNA) where: Base-Base interactions energy: -517.225 where: short stacking energy: -228.335 Base-Backbone interact. energy: -0.010 local terms energy: -242.227400 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -68.563 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -740.690219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.690219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.690219 (E_RNA) where: Base-Base interactions energy: -501.538 where: short stacking energy: -229.456 Base-Backbone interact. energy: -0.326 local terms energy: -238.826723 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -75.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -664.785410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.785410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.785410 (E_RNA) where: Base-Base interactions energy: -449.006 where: short stacking energy: -212.153 Base-Backbone interact. energy: -0.797 local terms energy: -214.982580 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -619.446381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.446381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.446381 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -184.572 Base-Backbone interact. energy: -0.774 local terms energy: -212.949087 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -47.888 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -536.838633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.838633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.838633 (E_RNA) where: Base-Base interactions energy: -339.254 where: short stacking energy: -163.341 Base-Backbone interact. energy: 0.172 local terms energy: -197.757177 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -401.972299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.972299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.972299 (E_RNA) where: Base-Base interactions energy: -249.519 where: short stacking energy: -118.689 Base-Backbone interact. energy: -0.803 local terms energy: -151.650670 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -274.983246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.983246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.983246 (E_RNA) where: Base-Base interactions energy: -129.990 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.748 local terms energy: -144.245506 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -214.967739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.967739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.967739 (E_RNA) where: Base-Base interactions energy: -76.526 where: short stacking energy: -76.066 Base-Backbone interact. energy: -0.642 local terms energy: -137.799201 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -205.066960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.066960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.066960 (E_RNA) where: Base-Base interactions energy: -72.224 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.693 local terms energy: -132.149808 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.874 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: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -776.278377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.278377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.278377 (E_RNA) where: Base-Base interactions energy: -534.709 where: short stacking energy: -236.600 Base-Backbone interact. energy: -0.237 local terms energy: -241.332491 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -762.098743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.098743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.098743 (E_RNA) where: Base-Base interactions energy: -510.872 where: short stacking energy: -221.271 Base-Backbone interact. energy: -1.263 local terms energy: -249.963963 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -43.432 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -737.735106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.735106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.735106 (E_RNA) where: Base-Base interactions energy: -491.520 where: short stacking energy: -211.792 Base-Backbone interact. energy: -1.274 local terms energy: -244.940380 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -67.501 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -673.140569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.140569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.140569 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -212.750 Base-Backbone interact. energy: -2.099 local terms energy: -227.112231 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -615.734524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.734524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.734524 (E_RNA) where: Base-Base interactions energy: -405.482 where: short stacking energy: -187.384 Base-Backbone interact. energy: -0.248 local terms energy: -210.004899 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -48.214 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: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -587.742816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742816 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -188.845 Base-Backbone interact. energy: -1.867 local terms energy: -199.053594 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -417.357022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.357022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.357022 (E_RNA) where: Base-Base interactions energy: -256.818 where: short stacking energy: -139.859 Base-Backbone interact. energy: 1.098 local terms energy: -161.637568 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -23.241 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -264.957760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.957760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.957760 (E_RNA) where: Base-Base interactions energy: -125.413 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.521 local terms energy: -139.023581 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -279.642884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.642884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.642884 (E_RNA) where: Base-Base interactions energy: -152.678 where: short stacking energy: -97.839 Base-Backbone interact. energy: -0.470 local terms energy: -126.495596 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -193.139138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.139138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.139138 (E_RNA) where: Base-Base interactions energy: -66.037 where: short stacking energy: -57.386 Base-Backbone interact. energy: -0.938 local terms energy: -126.163809 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: 9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -780.271674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.271674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.271674 (E_RNA) where: Base-Base interactions energy: -537.549 where: short stacking energy: -229.986 Base-Backbone interact. energy: -0.943 local terms energy: -241.778892 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -750.520483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.520483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.520483 (E_RNA) where: Base-Base interactions energy: -517.763 where: short stacking energy: -239.634 Base-Backbone interact. energy: -0.295 local terms energy: -232.462732 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -748.845453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.845453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.845453 (E_RNA) where: Base-Base interactions energy: -500.862 where: short stacking energy: -239.886 Base-Backbone interact. energy: -0.180 local terms energy: -247.803470 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -80.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -681.135409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.135409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.135409 (E_RNA) where: Base-Base interactions energy: -446.933 where: short stacking energy: -220.381 Base-Backbone interact. energy: -0.803 local terms energy: -233.399291 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -598.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149411 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -184.180 Base-Backbone interact. energy: 0.404 local terms energy: -222.262836 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -598.886069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.886069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886069 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -191.555 Base-Backbone interact. energy: -0.082 local terms energy: -187.390581 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -442.597167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.597167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.597167 (E_RNA) where: Base-Base interactions energy: -268.743 where: short stacking energy: -119.432 Base-Backbone interact. energy: -2.159 local terms energy: -171.695046 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -23.608 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -304.917816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.917816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.917816 (E_RNA) where: Base-Base interactions energy: -169.521 where: short stacking energy: -81.270 Base-Backbone interact. energy: -0.549 local terms energy: -134.848398 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -214.703556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.703556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.703556 (E_RNA) where: Base-Base interactions energy: -70.127 where: short stacking energy: -62.179 Base-Backbone interact. energy: 4.210 local terms energy: -148.787293 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: 2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -193.953497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.953497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.953497 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -62.261 Base-Backbone interact. energy: -0.570 local terms energy: -126.347230 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -775.991648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.991648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.991648 (E_RNA) where: Base-Base interactions energy: -548.122 where: short stacking energy: -236.399 Base-Backbone interact. energy: -1.265 local terms energy: -226.605319 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -747.323454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.323454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.323454 (E_RNA) where: Base-Base interactions energy: -499.315 where: short stacking energy: -215.979 Base-Backbone interact. energy: -0.877 local terms energy: -247.131459 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -67.065 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: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -736.519720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.519720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.519720 (E_RNA) where: Base-Base interactions energy: -496.101 where: short stacking energy: -222.731 Base-Backbone interact. energy: -0.115 local terms energy: -240.303023 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -72.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -633.076620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.076620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.076620 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -170.901 Base-Backbone interact. energy: -1.484 local terms energy: -213.839377 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -659.731993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.731993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.731993 (E_RNA) where: Base-Base interactions energy: -441.982 where: short stacking energy: -216.152 Base-Backbone interact. energy: -1.128 local terms energy: -216.622554 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -578.048105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048105 (E_RNA) where: Base-Base interactions energy: -385.420 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.484 local terms energy: -192.143915 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -40.929 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -450.361722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.361722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.361722 (E_RNA) where: Base-Base interactions energy: -278.771 where: short stacking energy: -126.994 Base-Backbone interact. energy: -1.138 local terms energy: -170.452990 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -21.949 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: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -428.725861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.725861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.725861 (E_RNA) where: Base-Base interactions energy: -262.888 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.459 local terms energy: -165.379221 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -208.448646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.448646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.448646 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -62.740 Base-Backbone interact. energy: 0.335 local terms energy: -140.984335 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -204.632091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.632091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.632091 (E_RNA) where: Base-Base interactions energy: -77.973 where: short stacking energy: -56.343 Base-Backbone interact. energy: 0.678 local terms energy: -127.336648 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: 5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -776.885956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.885956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.885956 (E_RNA) where: Base-Base interactions energy: -533.334 where: short stacking energy: -236.320 Base-Backbone interact. energy: -0.140 local terms energy: -243.411996 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -31.688 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: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -749.555579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.555579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.555579 (E_RNA) where: Base-Base interactions energy: -503.176 where: short stacking energy: -219.857 Base-Backbone interact. energy: 0.784 local terms energy: -247.163400 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -64.420 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: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -717.265901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.265901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.265901 (E_RNA) where: Base-Base interactions energy: -483.443 where: short stacking energy: -225.994 Base-Backbone interact. energy: -0.044 local terms energy: -233.778465 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -67.963 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -645.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.577828 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -201.480 Base-Backbone interact. energy: -0.333 local terms energy: -215.852571 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -49.658 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: 310 Temperature: 1.100000 Total energy: -664.324967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.324967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.324967 (E_RNA) where: Base-Base interactions energy: -441.592 where: short stacking energy: -213.660 Base-Backbone interact. energy: 1.939 local terms energy: -224.671855 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -596.749013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.749013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.749013 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -159.407 Base-Backbone interact. energy: -1.070 local terms energy: -202.605764 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -41.931 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: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -457.231915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.231915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.231915 (E_RNA) where: Base-Base interactions energy: -286.173 where: short stacking energy: -130.128 Base-Backbone interact. energy: -1.828 local terms energy: -169.230692 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -28.998 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: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -363.931670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.931670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.931670 (E_RNA) where: Base-Base interactions energy: -191.071 where: short stacking energy: -94.771 Base-Backbone interact. energy: -1.147 local terms energy: -171.714458 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -223.905934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.905934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.905934 (E_RNA) where: Base-Base interactions energy: -74.470 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.309 local terms energy: -149.126934 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -7.495 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: 310 Temperature: 1.350000 Total energy: -199.609294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.609294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.609294 (E_RNA) where: Base-Base interactions energy: -65.339 where: short stacking energy: -62.146 Base-Backbone interact. energy: -0.069 local terms energy: -134.201518 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -8.276 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: 311 Temperature: 0.900000 Total energy: -786.885388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.885388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.885388 (E_RNA) where: Base-Base interactions energy: -540.650 where: short stacking energy: -238.204 Base-Backbone interact. energy: -0.906 local terms energy: -245.329906 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -739.777799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.777799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.777799 (E_RNA) where: Base-Base interactions energy: -507.554 where: short stacking energy: -233.772 Base-Backbone interact. energy: 1.935 local terms energy: -234.158432 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -735.747275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.747275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.747275 (E_RNA) where: Base-Base interactions energy: -497.393 where: short stacking energy: -233.282 Base-Backbone interact. energy: 0.138 local terms energy: -238.491921 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -75.266 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -663.223679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.223679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.223679 (E_RNA) where: Base-Base interactions energy: -457.653 where: short stacking energy: -211.339 Base-Backbone interact. energy: -0.329 local terms energy: -205.241848 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -53.494 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -662.620698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.620698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.620698 (E_RNA) where: Base-Base interactions energy: -443.673 where: short stacking energy: -203.231 Base-Backbone interact. energy: 0.510 local terms energy: -219.457303 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -562.957383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.957383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957383 (E_RNA) where: Base-Base interactions energy: -373.725 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.958 local terms energy: -188.274798 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -474.672225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.672225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.672225 (E_RNA) where: Base-Base interactions energy: -305.728 where: short stacking energy: -125.139 Base-Backbone interact. energy: -0.819 local terms energy: -168.125359 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -26.599 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -389.035531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.035531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.035531 (E_RNA) where: Base-Base interactions energy: -222.938 where: short stacking energy: -123.768 Base-Backbone interact. energy: 3.455 local terms energy: -169.552728 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -251.891928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.891928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.891928 (E_RNA) where: Base-Base interactions energy: -104.029 where: short stacking energy: -65.661 Base-Backbone interact. energy: -0.180 local terms energy: -147.682967 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -200.688427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.688427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.688427 (E_RNA) where: Base-Base interactions energy: -56.277 where: short stacking energy: -46.064 Base-Backbone interact. energy: 2.686 local terms energy: -147.097800 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -19.413 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -784.580078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.580078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.580078 (E_RNA) where: Base-Base interactions energy: -538.130 where: short stacking energy: -234.380 Base-Backbone interact. energy: 0.268 local terms energy: -246.718125 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -73.175 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -730.247571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.247571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.247571 (E_RNA) where: Base-Base interactions energy: -499.946 where: short stacking energy: -225.251 Base-Backbone interact. energy: -0.213 local terms energy: -230.088742 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -66.200 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -748.261984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.261984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.261984 (E_RNA) where: Base-Base interactions energy: -515.026 where: short stacking energy: -236.515 Base-Backbone interact. energy: -0.535 local terms energy: -232.700879 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -638.830385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.830385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.830385 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -186.583 Base-Backbone interact. energy: 0.843 local terms energy: -223.335420 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -585.725698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.725698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725698 (E_RNA) where: Base-Base interactions energy: -402.834 where: short stacking energy: -156.939 Base-Backbone interact. energy: -1.688 local terms energy: -181.202791 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -617.276743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.276743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.276743 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -193.823 Base-Backbone interact. energy: 1.839 local terms energy: -198.984398 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -453.354360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.354360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.354360 (E_RNA) where: Base-Base interactions energy: -292.265 where: short stacking energy: -140.818 Base-Backbone interact. energy: -1.275 local terms energy: -159.814416 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -409.051800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.051800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.051800 (E_RNA) where: Base-Base interactions energy: -230.005 where: short stacking energy: -136.580 Base-Backbone interact. energy: -1.070 local terms energy: -177.977393 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -242.687463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.687463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.687463 (E_RNA) where: Base-Base interactions energy: -101.771 where: short stacking energy: -62.152 Base-Backbone interact. energy: -1.882 local terms energy: -139.034252 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: 6.311 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -224.539953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.539953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.539953 (E_RNA) where: Base-Base interactions energy: -104.521 where: short stacking energy: -68.021 Base-Backbone interact. energy: 0.653 local terms energy: -120.672532 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: 0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -799.036942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.036942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.036942 (E_RNA) where: Base-Base interactions energy: -537.398 where: short stacking energy: -240.138 Base-Backbone interact. energy: -0.991 local terms energy: -260.647960 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -73.058 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: 313 Temperature: 0.950000 Total energy: -754.996138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.996138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.996138 (E_RNA) where: Base-Base interactions energy: -511.552 where: short stacking energy: -233.230 Base-Backbone interact. energy: -0.462 local terms energy: -242.982328 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -63.563 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -737.769110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.769110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.769110 (E_RNA) where: Base-Base interactions energy: -507.743 where: short stacking energy: -217.836 Base-Backbone interact. energy: -0.689 local terms energy: -229.337146 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -67.488 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -673.943606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.943606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.943606 (E_RNA) where: Base-Base interactions energy: -453.162 where: short stacking energy: -194.843 Base-Backbone interact. energy: -0.832 local terms energy: -219.949351 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -59.619 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: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -598.303525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.303525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303525 (E_RNA) where: Base-Base interactions energy: -394.370 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.785 local terms energy: -203.149001 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -44.688 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -627.972136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.972136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.972136 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -196.321 Base-Backbone interact. energy: 0.530 local terms energy: -208.924612 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -390.897350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.897350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.897350 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -118.120 Base-Backbone interact. energy: -2.101 local terms energy: -177.482031 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -23.728 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: 313 Temperature: 1.250000 Total energy: -368.854822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.854822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.854822 (E_RNA) where: Base-Base interactions energy: -205.475 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.599 local terms energy: -162.781371 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -241.312010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.312010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.312010 (E_RNA) where: Base-Base interactions energy: -111.835 where: short stacking energy: -74.467 Base-Backbone interact. energy: 3.933 local terms energy: -133.409975 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -5.792 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -196.874168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.874168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.874168 (E_RNA) where: Base-Base interactions energy: -85.538 where: short stacking energy: -63.496 Base-Backbone interact. energy: 4.421 local terms energy: -115.758017 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: 3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -797.675141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.675141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.675141 (E_RNA) where: Base-Base interactions energy: -556.535 where: short stacking energy: -239.638 Base-Backbone interact. energy: -1.626 local terms energy: -239.514792 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -748.220426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.220426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.220426 (E_RNA) where: Base-Base interactions energy: -509.014 where: short stacking energy: -233.486 Base-Backbone interact. energy: 0.522 local terms energy: -239.728571 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -68.713 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -727.988162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.988162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.988162 (E_RNA) where: Base-Base interactions energy: -492.881 where: short stacking energy: -209.554 Base-Backbone interact. energy: -0.184 local terms energy: -234.923131 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -667.542897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.542897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.542897 (E_RNA) where: Base-Base interactions energy: -464.291 where: short stacking energy: -201.609 Base-Backbone interact. energy: 0.562 local terms energy: -203.814090 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -55.245 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: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -656.871550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.871550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.871550 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -204.669 Base-Backbone interact. energy: -3.207 local terms energy: -221.982119 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -601.574492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574492 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -176.909 Base-Backbone interact. energy: -1.161 local terms energy: -192.286411 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -47.781 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -396.950447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.950447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.950447 (E_RNA) where: Base-Base interactions energy: -235.631 where: short stacking energy: -110.171 Base-Backbone interact. energy: 0.187 local terms energy: -161.506780 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -406.878730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.878730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.878730 (E_RNA) where: Base-Base interactions energy: -256.985 where: short stacking energy: -117.252 Base-Backbone interact. energy: -1.791 local terms energy: -148.103090 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -22.851 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: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -210.420244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.420244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.420244 (E_RNA) where: Base-Base interactions energy: -76.414 where: short stacking energy: -57.683 Base-Backbone interact. energy: 1.537 local terms energy: -135.542961 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: 6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -195.756883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.756883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.756883 (E_RNA) where: Base-Base interactions energy: -63.595 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.335 local terms energy: -131.825977 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: 3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -776.012163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.012163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.012163 (E_RNA) where: Base-Base interactions energy: -545.321 where: short stacking energy: -225.435 Base-Backbone interact. energy: 0.676 local terms energy: -231.366962 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -746.983044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.983044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.983044 (E_RNA) where: Base-Base interactions energy: -510.742 where: short stacking energy: -219.690 Base-Backbone interact. energy: -0.123 local terms energy: -236.117577 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -735.791685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.791685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.791685 (E_RNA) where: Base-Base interactions energy: -498.924 where: short stacking energy: -222.592 Base-Backbone interact. energy: -0.171 local terms energy: -236.696450 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -682.365807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.365807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.365807 (E_RNA) where: Base-Base interactions energy: -445.652 where: short stacking energy: -202.659 Base-Backbone interact. energy: 4.170 local terms energy: -240.884454 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -62.261 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -677.801846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.801846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.801846 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -212.110 Base-Backbone interact. energy: -0.074 local terms energy: -231.159989 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -609.825702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.825702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.825702 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -183.240 Base-Backbone interact. energy: -0.286 local terms energy: -201.674404 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -465.659616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.659616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659616 (E_RNA) where: Base-Base interactions energy: -291.621 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.825 local terms energy: -173.213831 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -435.669948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.669948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.669948 (E_RNA) where: Base-Base interactions energy: -258.518 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.879 local terms energy: -176.273287 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -231.427763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.427763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.427763 (E_RNA) where: Base-Base interactions energy: -109.164 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.364 local terms energy: -121.899926 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -4.972 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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -206.554096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.554096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.554096 (E_RNA) where: Base-Base interactions energy: -80.128 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.566 local terms energy: -125.860049 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -783.130515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.130515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.130515 (E_RNA) where: Base-Base interactions energy: -540.294 where: short stacking energy: -231.469 Base-Backbone interact. energy: -0.820 local terms energy: -242.015587 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -66.650 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: 316 Temperature: 0.950000 Total energy: -754.308261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.308261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.308261 (E_RNA) where: Base-Base interactions energy: -512.559 where: short stacking energy: -227.481 Base-Backbone interact. energy: 0.603 local terms energy: -242.352233 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -64.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -738.184789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.184789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.184789 (E_RNA) where: Base-Base interactions energy: -516.154 where: short stacking energy: -232.245 Base-Backbone interact. energy: -0.012 local terms energy: -222.018732 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -653.255034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.255034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.255034 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -201.301 Base-Backbone interact. energy: -2.312 local terms energy: -225.636622 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -672.211811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.211811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.211811 (E_RNA) where: Base-Base interactions energy: -444.788 where: short stacking energy: -220.686 Base-Backbone interact. energy: 1.752 local terms energy: -229.176543 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -60.830 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -589.771016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771016 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -180.790 Base-Backbone interact. energy: -0.280 local terms energy: -194.634527 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -27.395 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -429.373440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.373440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.373440 (E_RNA) where: Base-Base interactions energy: -262.350 where: short stacking energy: -124.803 Base-Backbone interact. energy: -0.253 local terms energy: -166.770115 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -389.320912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.320912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.320912 (E_RNA) where: Base-Base interactions energy: -244.628 where: short stacking energy: -113.205 Base-Backbone interact. energy: 0.714 local terms energy: -145.406946 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -8.378 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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -251.336301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.336301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.336301 (E_RNA) where: Base-Base interactions energy: -106.206 where: short stacking energy: -71.329 Base-Backbone interact. energy: -1.056 local terms energy: -144.074347 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -6.626 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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -212.736176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.736176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.736176 (E_RNA) where: Base-Base interactions energy: -84.030 where: short stacking energy: -76.106 Base-Backbone interact. energy: -0.274 local terms energy: -128.431883 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -775.106259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.106259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.106259 (E_RNA) where: Base-Base interactions energy: -536.094 where: short stacking energy: -219.919 Base-Backbone interact. energy: -0.542 local terms energy: -238.470390 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -740.935189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.935189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.935189 (E_RNA) where: Base-Base interactions energy: -500.119 where: short stacking energy: -224.869 Base-Backbone interact. energy: -0.362 local terms energy: -240.453582 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -65.776 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: 317 Temperature: 1.000000 Total energy: -738.548481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.548481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.548481 (E_RNA) where: Base-Base interactions energy: -509.451 where: short stacking energy: -236.080 Base-Backbone interact. energy: -0.321 local terms energy: -228.776235 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -680.376918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.376918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.376918 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -209.391 Base-Backbone interact. energy: -1.774 local terms energy: -239.157871 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -624.480855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.480855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.480855 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.186 local terms energy: -210.118192 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -40.641 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: 317 Temperature: 1.150000 Total energy: -585.338331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338331 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -165.694 Base-Backbone interact. energy: 1.930 local terms energy: -204.223844 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -426.780214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.780214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.780214 (E_RNA) where: Base-Base interactions energy: -263.077 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.308 local terms energy: -163.395037 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -410.050199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.050199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.050199 (E_RNA) where: Base-Base interactions energy: -248.575 where: short stacking energy: -124.221 Base-Backbone interact. energy: -1.366 local terms energy: -160.109577 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -238.904983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.904983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.904983 (E_RNA) where: Base-Base interactions energy: -98.233 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.797 local terms energy: -139.874512 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -4.857 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -200.466027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.466027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.466027 (E_RNA) where: Base-Base interactions energy: -89.143 where: short stacking energy: -66.489 Base-Backbone interact. energy: -0.306 local terms energy: -111.016772 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.572 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -776.561979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.561979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.561979 (E_RNA) where: Base-Base interactions energy: -552.753 where: short stacking energy: -233.184 Base-Backbone interact. energy: -0.084 local terms energy: -223.725349 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -32.713 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -754.313038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.313038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.313038 (E_RNA) where: Base-Base interactions energy: -505.274 where: short stacking energy: -217.856 Base-Backbone interact. energy: -0.613 local terms energy: -248.425729 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -733.569863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.569863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.569863 (E_RNA) where: Base-Base interactions energy: -499.061 where: short stacking energy: -228.431 Base-Backbone interact. energy: -0.979 local terms energy: -233.530603 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -63.828 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: 318 Temperature: 1.050000 Total energy: -662.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.582530 (E_RNA) where: Base-Base interactions energy: -428.699 where: short stacking energy: -199.555 Base-Backbone interact. energy: -3.649 local terms energy: -230.233741 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -622.452006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.452006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.452006 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -192.030 Base-Backbone interact. energy: -0.328 local terms energy: -216.558663 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -50.998 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: 318 Temperature: 1.150000 Total energy: -604.995189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.995189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.995189 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -179.499 Base-Backbone interact. energy: -0.234 local terms energy: -193.026654 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.812 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -436.129910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.129910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.129910 (E_RNA) where: Base-Base interactions energy: -258.884 where: short stacking energy: -149.185 Base-Backbone interact. energy: -1.594 local terms energy: -175.651833 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -370.593588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.593588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.593588 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.797 local terms energy: -146.267965 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -17.560 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: 318 Temperature: 1.300000 Total energy: -289.663809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.663809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.663809 (E_RNA) where: Base-Base interactions energy: -137.266 where: short stacking energy: -81.320 Base-Backbone interact. energy: -0.774 local terms energy: -151.623423 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -2.043 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: 318 Temperature: 1.350000 Total energy: -199.339359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.339359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.339359 (E_RNA) where: Base-Base interactions energy: -62.619 where: short stacking energy: -54.530 Base-Backbone interact. energy: -1.700 local terms energy: -135.019968 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: 3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -795.858141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.858141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.858141 (E_RNA) where: Base-Base interactions energy: -542.017 where: short stacking energy: -223.365 Base-Backbone interact. energy: -0.540 local terms energy: -253.301201 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -740.354063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.354063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.354063 (E_RNA) where: Base-Base interactions energy: -492.066 where: short stacking energy: -231.923 Base-Backbone interact. energy: -0.931 local terms energy: -247.356767 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -738.908386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.908386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.908386 (E_RNA) where: Base-Base interactions energy: -504.976 where: short stacking energy: -222.609 Base-Backbone interact. energy: -0.209 local terms energy: -233.723088 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -664.224383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.224383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.224383 (E_RNA) where: Base-Base interactions energy: -445.177 where: short stacking energy: -185.892 Base-Backbone interact. energy: -0.677 local terms energy: -218.370878 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -649.369042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.369042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.369042 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -192.433 Base-Backbone interact. energy: -1.277 local terms energy: -214.860385 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -50.361 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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -625.423075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.423075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.423075 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -182.707 Base-Backbone interact. energy: 0.931 local terms energy: -208.129532 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -418.315577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.315577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.315577 (E_RNA) where: Base-Base interactions energy: -254.062 where: short stacking energy: -122.134 Base-Backbone interact. energy: -1.302 local terms energy: -162.951484 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -327.580659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.580659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.580659 (E_RNA) where: Base-Base interactions energy: -182.988 where: short stacking energy: -103.082 Base-Backbone interact. energy: 0.444 local terms energy: -145.036570 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -12.235 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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -416.202468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.202468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.202468 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -122.773 Base-Backbone interact. energy: -0.264 local terms energy: -158.178686 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -216.509119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.509119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.509119 (E_RNA) where: Base-Base interactions energy: -86.554 where: short stacking energy: -66.600 Base-Backbone interact. energy: 1.358 local terms energy: -131.313728 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -787.216842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.216842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.216842 (E_RNA) where: Base-Base interactions energy: -538.579 where: short stacking energy: -229.048 Base-Backbone interact. energy: -2.160 local terms energy: -246.477900 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -750.428735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.428735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.428735 (E_RNA) where: Base-Base interactions energy: -514.985 where: short stacking energy: -240.905 Base-Backbone interact. energy: 0.391 local terms energy: -235.835244 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -733.394763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.394763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.394763 (E_RNA) where: Base-Base interactions energy: -498.617 where: short stacking energy: -219.016 Base-Backbone interact. energy: -0.560 local terms energy: -234.218414 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -642.765100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.765100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.765100 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -204.413 Base-Backbone interact. energy: -0.281 local terms energy: -214.078820 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -615.478701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.478701 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -183.040 Base-Backbone interact. energy: -1.027 local terms energy: -203.954215 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -619.966859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.966859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.966859 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -181.393 Base-Backbone interact. energy: -0.121 local terms energy: -214.993769 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -473.917211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.917211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.917211 (E_RNA) where: Base-Base interactions energy: -304.080 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.463 local terms energy: -169.373981 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -305.875889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.875889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.875889 (E_RNA) where: Base-Base interactions energy: -159.791 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.783 local terms energy: -145.302335 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -376.908392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.908392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.908392 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.009 local terms energy: -135.857958 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -191.128065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.128065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.128065 (E_RNA) where: Base-Base interactions energy: -64.841 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.498 local terms energy: -125.789134 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: 9.411 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: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -791.560146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.560146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.560146 (E_RNA) where: Base-Base interactions energy: -551.070 where: short stacking energy: -237.265 Base-Backbone interact. energy: -0.488 local terms energy: -240.002139 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -68.097 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: 321 Temperature: 0.950000 Total energy: -725.656976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.656976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.656976 (E_RNA) where: Base-Base interactions energy: -496.328 where: short stacking energy: -200.548 Base-Backbone interact. energy: -1.440 local terms energy: -227.888324 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -57.063 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: 321 Temperature: 1.000000 Total energy: -744.519983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.519983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.519983 (E_RNA) where: Base-Base interactions energy: -494.673 where: short stacking energy: -238.365 Base-Backbone interact. energy: -1.541 local terms energy: -248.305398 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -657.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.524731 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -195.482 Base-Backbone interact. energy: 0.285 local terms energy: -222.293536 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -53.580 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -609.066736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.066736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.066736 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -185.871 Base-Backbone interact. energy: 0.085 local terms energy: -202.402160 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -46.484 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: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -580.406312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.406312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406312 (E_RNA) where: Base-Base interactions energy: -384.061 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.177 local terms energy: -196.168730 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -488.321773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.321773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.321773 (E_RNA) where: Base-Base interactions energy: -295.413 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.307 local terms energy: -192.601837 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -401.353152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.353152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.353152 (E_RNA) where: Base-Base interactions energy: -249.627 where: short stacking energy: -106.091 Base-Backbone interact. energy: 0.591 local terms energy: -152.317600 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -266.387817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.387817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.387817 (E_RNA) where: Base-Base interactions energy: -122.472 where: short stacking energy: -69.930 Base-Backbone interact. energy: -0.185 local terms energy: -143.730275 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -189.031463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.031463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.031463 (E_RNA) where: Base-Base interactions energy: -69.669 where: short stacking energy: -63.635 Base-Backbone interact. energy: -0.984 local terms energy: -118.378033 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: 5.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -783.363499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.363499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.363499 (E_RNA) where: Base-Base interactions energy: -539.557 where: short stacking energy: -229.621 Base-Backbone interact. energy: -0.844 local terms energy: -242.963229 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -742.435076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.435076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.435076 (E_RNA) where: Base-Base interactions energy: -517.867 where: short stacking energy: -211.758 Base-Backbone interact. energy: -0.526 local terms energy: -224.042295 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -59.684 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: 322 Temperature: 1.000000 Total energy: -711.505949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.505949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.505949 (E_RNA) where: Base-Base interactions energy: -479.242 where: short stacking energy: -234.170 Base-Backbone interact. energy: -0.189 local terms energy: -232.075343 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -649.212169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.212169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.212169 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -185.243 Base-Backbone interact. energy: -0.696 local terms energy: -224.654295 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -614.255773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.255773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.255773 (E_RNA) where: Base-Base interactions energy: -392.096 where: short stacking energy: -188.006 Base-Backbone interact. energy: 0.088 local terms energy: -222.247870 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -63.708 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -589.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318580 (E_RNA) where: Base-Base interactions energy: -376.990 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.402 local terms energy: -211.927220 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -480.662737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.662737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.662737 (E_RNA) where: Base-Base interactions energy: -303.145 where: short stacking energy: -141.668 Base-Backbone interact. energy: -0.525 local terms energy: -176.992515 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -34.089 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: 322 Temperature: 1.250000 Total energy: -381.174633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.174633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.174633 (E_RNA) where: Base-Base interactions energy: -230.483 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.391 local terms energy: -150.300840 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -16.154 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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -200.755620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.755620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.755620 (E_RNA) where: Base-Base interactions energy: -74.541 where: short stacking energy: -40.901 Base-Backbone interact. energy: -0.500 local terms energy: -125.714697 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: 12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -231.621250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.621250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.621250 (E_RNA) where: Base-Base interactions energy: -91.499 where: short stacking energy: -60.555 Base-Backbone interact. energy: 0.016 local terms energy: -140.137775 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -785.165885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.165885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.165885 (E_RNA) where: Base-Base interactions energy: -551.542 where: short stacking energy: -240.960 Base-Backbone interact. energy: -0.888 local terms energy: -232.735976 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -27.098 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: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -759.712668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.712668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.712668 (E_RNA) where: Base-Base interactions energy: -508.071 where: short stacking energy: -217.213 Base-Backbone interact. energy: -1.509 local terms energy: -250.132801 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -728.861588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.861588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.861588 (E_RNA) where: Base-Base interactions energy: -495.629 where: short stacking energy: -219.692 Base-Backbone interact. energy: -0.177 local terms energy: -233.055287 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -36.988 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: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -674.396763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.396763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.396763 (E_RNA) where: Base-Base interactions energy: -455.527 where: short stacking energy: -223.197 Base-Backbone interact. energy: -0.827 local terms energy: -218.043042 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -592.077340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077340 (E_RNA) where: Base-Base interactions energy: -406.461 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.698 local terms energy: -184.918346 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.889 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: 323 Temperature: 1.150000 Total energy: -579.851619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851619 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -176.399 Base-Backbone interact. energy: -1.051 local terms energy: -198.552644 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -27.604 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -480.814823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.814823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.814823 (E_RNA) where: Base-Base interactions energy: -298.806 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.067 local terms energy: -181.941763 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -345.855516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.855516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.855516 (E_RNA) where: Base-Base interactions energy: -211.637 where: short stacking energy: -97.533 Base-Backbone interact. energy: -0.603 local terms energy: -133.615772 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -10.412 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -229.229403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.229403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.229403 (E_RNA) where: Base-Base interactions energy: -71.393 where: short stacking energy: -66.327 Base-Backbone interact. energy: -0.232 local terms energy: -157.603696 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -11.192 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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -209.466412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.466412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.466412 (E_RNA) where: Base-Base interactions energy: -73.595 where: short stacking energy: -71.507 Base-Backbone interact. energy: 0.933 local terms energy: -136.805082 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -779.087625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.087625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.087625 (E_RNA) where: Base-Base interactions energy: -536.983 where: short stacking energy: -216.188 Base-Backbone interact. energy: -0.461 local terms energy: -241.643585 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -61.792 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: 324 Temperature: 0.950000 Total energy: -748.840004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.840004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.840004 (E_RNA) where: Base-Base interactions energy: -497.237 where: short stacking energy: -222.060 Base-Backbone interact. energy: -0.248 local terms energy: -251.355448 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -68.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -724.965186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.965186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.965186 (E_RNA) where: Base-Base interactions energy: -492.178 where: short stacking energy: -228.957 Base-Backbone interact. energy: 0.515 local terms energy: -233.302796 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -679.234949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.234949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.234949 (E_RNA) where: Base-Base interactions energy: -461.399 where: short stacking energy: -218.589 Base-Backbone interact. energy: -0.702 local terms energy: -217.133215 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -592.533076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533076 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -190.782 Base-Backbone interact. energy: -0.258 local terms energy: -180.381895 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -549.163089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.163089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.163089 (E_RNA) where: Base-Base interactions energy: -343.400 where: short stacking energy: -155.961 Base-Backbone interact. energy: -1.544 local terms energy: -204.218616 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -479.372304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.372304 (E_RNA) where: Base-Base interactions energy: -292.545 where: short stacking energy: -135.381 Base-Backbone interact. energy: 0.373 local terms energy: -187.199463 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -31.959 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: 324 Temperature: 1.250000 Total energy: -360.679150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.679150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.679150 (E_RNA) where: Base-Base interactions energy: -225.023 where: short stacking energy: -106.040 Base-Backbone interact. energy: 9.933 local terms energy: -145.588679 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -11.378 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: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -208.915446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.915446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.915446 (E_RNA) where: Base-Base interactions energy: -87.413 where: short stacking energy: -69.520 Base-Backbone interact. energy: 0.456 local terms energy: -121.958238 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -213.057038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.057038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.057038 (E_RNA) where: Base-Base interactions energy: -58.739 where: short stacking energy: -54.944 Base-Backbone interact. energy: 0.247 local terms energy: -154.565402 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: 2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -764.279364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.279364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.279364 (E_RNA) where: Base-Base interactions energy: -526.707 where: short stacking energy: -228.796 Base-Backbone interact. energy: 0.524 local terms energy: -238.097048 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -733.554625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.554625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.554625 (E_RNA) where: Base-Base interactions energy: -489.619 where: short stacking energy: -234.990 Base-Backbone interact. energy: -0.386 local terms energy: -243.549107 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -745.563769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.563769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.563769 (E_RNA) where: Base-Base interactions energy: -514.374 where: short stacking energy: -211.876 Base-Backbone interact. energy: -0.481 local terms energy: -230.708697 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -656.657018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.657018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.657018 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -194.157 Base-Backbone interact. energy: -1.364 local terms energy: -229.793054 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -62.657 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -564.920659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.920659 (E_RNA) where: Base-Base interactions energy: -368.210 where: short stacking energy: -179.443 Base-Backbone interact. energy: 1.842 local terms energy: -198.552459 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -516.370585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.370585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.370585 (E_RNA) where: Base-Base interactions energy: -332.428 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.783 local terms energy: -183.158951 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -35.515 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -550.531513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.531513 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.633 local terms energy: -203.279079 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -374.083348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.083348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.083348 (E_RNA) where: Base-Base interactions energy: -223.840 where: short stacking energy: -116.791 Base-Backbone interact. energy: 1.573 local terms energy: -151.816249 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -23.555 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -231.211618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.211618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.211618 (E_RNA) where: Base-Base interactions energy: -86.475 where: short stacking energy: -67.330 Base-Backbone interact. energy: -0.590 local terms energy: -144.147047 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -24.400 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -205.965789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.965789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.965789 (E_RNA) where: Base-Base interactions energy: -78.670 where: short stacking energy: -55.629 Base-Backbone interact. energy: 0.762 local terms energy: -128.057876 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: 3.508 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -741.223443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.223443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.223443 (E_RNA) where: Base-Base interactions energy: -492.054 where: short stacking energy: -239.534 Base-Backbone interact. energy: -0.745 local terms energy: -248.424215 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -69.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -753.214051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.214051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.214051 (E_RNA) where: Base-Base interactions energy: -526.992 where: short stacking energy: -224.497 Base-Backbone interact. energy: -1.522 local terms energy: -224.699909 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -725.342996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.342996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.342996 (E_RNA) where: Base-Base interactions energy: -514.150 where: short stacking energy: -224.883 Base-Backbone interact. energy: -1.554 local terms energy: -209.639811 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -679.123732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.123732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.123732 (E_RNA) where: Base-Base interactions energy: -448.029 where: short stacking energy: -224.298 Base-Backbone interact. energy: 0.295 local terms energy: -231.389646 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -37.068 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: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.510807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.510807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.510807 (E_RNA) where: Base-Base interactions energy: -368.465 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.896 local terms energy: -209.149289 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -53.072 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: 326 Temperature: 1.150000 Total energy: -581.933483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933483 (E_RNA) where: Base-Base interactions energy: -400.707 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.690 local terms energy: -180.536728 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -44.157 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: 326 Temperature: 1.200000 Total energy: -529.484033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.484033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.484033 (E_RNA) where: Base-Base interactions energy: -343.147 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.589 local terms energy: -185.748079 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -356.969400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.969400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.969400 (E_RNA) where: Base-Base interactions energy: -199.775 where: short stacking energy: -102.262 Base-Backbone interact. energy: -1.072 local terms energy: -156.121924 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -23.308 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: 326 Temperature: 1.300000 Total energy: -229.885927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.885927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.885927 (E_RNA) where: Base-Base interactions energy: -93.750 where: short stacking energy: -67.602 Base-Backbone interact. energy: -1.407 local terms energy: -134.729361 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -197.797362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.797362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.797362 (E_RNA) where: Base-Base interactions energy: -72.451 where: short stacking energy: -50.959 Base-Backbone interact. energy: -1.206 local terms energy: -124.140691 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: 7.885 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: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -748.582754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.582754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.582754 (E_RNA) where: Base-Base interactions energy: -487.661 where: short stacking energy: -227.277 Base-Backbone interact. energy: -0.655 local terms energy: -260.266673 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -72.049 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: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -752.549942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.549942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.549942 (E_RNA) where: Base-Base interactions energy: -502.255 where: short stacking energy: -225.390 Base-Backbone interact. energy: -0.988 local terms energy: -249.306393 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -69.383 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: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -734.233765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.233765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.233765 (E_RNA) where: Base-Base interactions energy: -509.331 where: short stacking energy: -200.769 Base-Backbone interact. energy: -0.335 local terms energy: -224.567366 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -57.258 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -589.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.192090 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -177.954 Base-Backbone interact. energy: 2.256 local terms energy: -200.461479 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -657.898444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.898444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.898444 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -186.932 Base-Backbone interact. energy: -0.877 local terms energy: -219.895836 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -31.291 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: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -586.192267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192267 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -173.437 Base-Backbone interact. energy: 0.125 local terms energy: -179.922845 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -44.005 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -495.249957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.249957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.249957 (E_RNA) where: Base-Base interactions energy: -300.576 where: short stacking energy: -129.392 Base-Backbone interact. energy: -0.616 local terms energy: -194.058276 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -390.255067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.255067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.255067 (E_RNA) where: Base-Base interactions energy: -213.653 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.668 local terms energy: -175.933774 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -25.489 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -221.251488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.251488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.251488 (E_RNA) where: Base-Base interactions energy: -79.054 where: short stacking energy: -62.915 Base-Backbone interact. energy: -0.470 local terms energy: -141.727640 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -190.716132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.716132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.716132 (E_RNA) where: Base-Base interactions energy: -75.848 where: short stacking energy: -70.925 Base-Backbone interact. energy: 1.268 local terms energy: -116.136130 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -761.866457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.866457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.866457 (E_RNA) where: Base-Base interactions energy: -522.544 where: short stacking energy: -215.482 Base-Backbone interact. energy: 0.099 local terms energy: -239.421577 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -738.995573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.995573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.995573 (E_RNA) where: Base-Base interactions energy: -502.108 where: short stacking energy: -238.112 Base-Backbone interact. energy: -0.981 local terms energy: -235.907150 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -70.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -734.036340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.036340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.036340 (E_RNA) where: Base-Base interactions energy: -518.707 where: short stacking energy: -214.694 Base-Backbone interact. energy: -1.172 local terms energy: -214.156492 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -26.208 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -612.793473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.793473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.793473 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -201.888 Base-Backbone interact. energy: -0.264 local terms energy: -199.854554 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -659.786111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.786111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.786111 (E_RNA) where: Base-Base interactions energy: -449.157 where: short stacking energy: -201.890 Base-Backbone interact. energy: 4.406 local terms energy: -215.035177 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -582.100348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.100348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100348 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.230 local terms energy: -196.524019 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -38.630 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: 328 Temperature: 1.200000 Total energy: -534.065068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.065068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.065068 (E_RNA) where: Base-Base interactions energy: -341.067 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.698 local terms energy: -192.300123 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -32.099 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: 328 Temperature: 1.250000 Total energy: -362.491883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.491883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.491883 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -114.662 Base-Backbone interact. energy: 2.548 local terms energy: -152.067359 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -209.573166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.573166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.573166 (E_RNA) where: Base-Base interactions energy: -90.800 where: short stacking energy: -83.972 Base-Backbone interact. energy: 1.530 local terms energy: -120.302633 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -239.384420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.384420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.384420 (E_RNA) where: Base-Base interactions energy: -121.641 where: short stacking energy: -56.970 Base-Backbone interact. energy: 0.288 local terms energy: -118.031606 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -758.220035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.220035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.220035 (E_RNA) where: Base-Base interactions energy: -513.565 where: short stacking energy: -220.975 Base-Backbone interact. energy: -1.539 local terms energy: -243.116394 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -745.001219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.001219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.001219 (E_RNA) where: Base-Base interactions energy: -509.210 where: short stacking energy: -209.056 Base-Backbone interact. energy: -0.799 local terms energy: -234.992027 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -62.581 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -719.936472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.936472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.936472 (E_RNA) where: Base-Base interactions energy: -475.466 where: short stacking energy: -214.487 Base-Backbone interact. energy: -0.690 local terms energy: -243.780649 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -65.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -684.040848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.040848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.040848 (E_RNA) where: Base-Base interactions energy: -461.703 where: short stacking energy: -209.357 Base-Backbone interact. energy: -0.382 local terms energy: -221.955097 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -67.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -570.909935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909935 (E_RNA) where: Base-Base interactions energy: -375.377 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.183 local terms energy: -195.349881 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -607.603362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.603362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.603362 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -177.253 Base-Backbone interact. energy: 3.017 local terms energy: -206.970153 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -519.048601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.048601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.048601 (E_RNA) where: Base-Base interactions energy: -342.044 where: short stacking energy: -147.537 Base-Backbone interact. energy: 0.085 local terms energy: -177.089612 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -38.909 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: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -292.664496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.664496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.664496 (E_RNA) where: Base-Base interactions energy: -138.686 where: short stacking energy: -79.178 Base-Backbone interact. energy: 0.966 local terms energy: -154.944993 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -206.219432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.219432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.219432 (E_RNA) where: Base-Base interactions energy: -85.265 where: short stacking energy: -77.113 Base-Backbone interact. energy: -0.961 local terms energy: -119.993299 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -231.703097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.703097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.703097 (E_RNA) where: Base-Base interactions energy: -117.601 where: short stacking energy: -71.836 Base-Backbone interact. energy: -0.557 local terms energy: -113.545541 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: 6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -783.517139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.517139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.517139 (E_RNA) where: Base-Base interactions energy: -525.612 where: short stacking energy: -234.121 Base-Backbone interact. energy: -1.406 local terms energy: -256.498959 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -765.211970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.211970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.211970 (E_RNA) where: Base-Base interactions energy: -519.995 where: short stacking energy: -219.061 Base-Backbone interact. energy: -1.141 local terms energy: -244.076216 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -63.418 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -678.642749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.642749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.642749 (E_RNA) where: Base-Base interactions energy: -452.905 where: short stacking energy: -203.723 Base-Backbone interact. energy: 0.163 local terms energy: -225.900636 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -57.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -715.776701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.776701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.776701 (E_RNA) where: Base-Base interactions energy: -488.961 where: short stacking energy: -210.558 Base-Backbone interact. energy: -1.254 local terms energy: -225.561725 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -603.955164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.955164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.955164 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -166.374 Base-Backbone interact. energy: -1.109 local terms energy: -213.516807 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -529.183222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.183222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.183222 (E_RNA) where: Base-Base interactions energy: -340.626 where: short stacking energy: -145.295 Base-Backbone interact. energy: -1.383 local terms energy: -187.173871 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -522.203540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.203540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.203540 (E_RNA) where: Base-Base interactions energy: -348.710 where: short stacking energy: -162.540 Base-Backbone interact. energy: 0.160 local terms energy: -173.653859 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -289.824873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.824873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.824873 (E_RNA) where: Base-Base interactions energy: -130.091 where: short stacking energy: -101.272 Base-Backbone interact. energy: 0.604 local terms energy: -160.337722 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -260.867807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.867807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.867807 (E_RNA) where: Base-Base interactions energy: -123.855 where: short stacking energy: -72.208 Base-Backbone interact. energy: 2.858 local terms energy: -139.869989 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -220.816831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.816831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.816831 (E_RNA) where: Base-Base interactions energy: -85.455 where: short stacking energy: -73.760 Base-Backbone interact. energy: 0.051 local terms energy: -135.413039 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -770.306837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.306837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.306837 (E_RNA) where: Base-Base interactions energy: -521.975 where: short stacking energy: -237.516 Base-Backbone interact. energy: -0.897 local terms energy: -247.434442 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -71.075 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -776.308579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.308579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.308579 (E_RNA) where: Base-Base interactions energy: -542.749 where: short stacking energy: -223.714 Base-Backbone interact. energy: -0.411 local terms energy: -233.147960 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -677.286841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.286841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.286841 (E_RNA) where: Base-Base interactions energy: -459.413 where: short stacking energy: -202.359 Base-Backbone interact. energy: -1.749 local terms energy: -216.124801 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -62.200 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -718.594303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.594303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.594303 (E_RNA) where: Base-Base interactions energy: -480.756 where: short stacking energy: -211.121 Base-Backbone interact. energy: -0.328 local terms energy: -237.510394 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -605.639463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639463 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -180.097 Base-Backbone interact. energy: -0.288 local terms energy: -204.226408 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -536.224460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.224460 (E_RNA) where: Base-Base interactions energy: -351.846 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.258 local terms energy: -184.120588 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -505.270845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.270845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.270845 (E_RNA) where: Base-Base interactions energy: -321.699 where: short stacking energy: -140.735 Base-Backbone interact. energy: -1.444 local terms energy: -182.127511 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -258.879020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.879020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.879020 (E_RNA) where: Base-Base interactions energy: -107.567 where: short stacking energy: -81.469 Base-Backbone interact. energy: 0.639 local terms energy: -151.950820 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -7.624 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -270.491934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.491934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.491934 (E_RNA) where: Base-Base interactions energy: -120.291 where: short stacking energy: -88.374 Base-Backbone interact. energy: -1.066 local terms energy: -149.134794 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -235.270544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.270544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.270544 (E_RNA) where: Base-Base interactions energy: -89.802 where: short stacking energy: -53.288 Base-Backbone interact. energy: 0.593 local terms energy: -146.061736 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -775.138823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.138823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.138823 (E_RNA) where: Base-Base interactions energy: -527.874 where: short stacking energy: -236.064 Base-Backbone interact. energy: -0.735 local terms energy: -246.529656 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -65.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -763.266804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.266804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.266804 (E_RNA) where: Base-Base interactions energy: -513.502 where: short stacking energy: -216.942 Base-Backbone interact. energy: -0.346 local terms energy: -249.418888 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -36.544 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: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -742.458173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.458173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.458173 (E_RNA) where: Base-Base interactions energy: -494.808 where: short stacking energy: -235.824 Base-Backbone interact. energy: -0.412 local terms energy: -247.239093 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -69.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -666.577869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.577869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.577869 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -196.151 Base-Backbone interact. energy: -0.297 local terms energy: -226.473655 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -606.851115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.851115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851115 (E_RNA) where: Base-Base interactions energy: -418.714 where: short stacking energy: -181.527 Base-Backbone interact. energy: -0.078 local terms energy: -188.058651 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -45.046 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: 332 Temperature: 1.150000 Total energy: -523.834515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.834515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.834515 (E_RNA) where: Base-Base interactions energy: -335.322 where: short stacking energy: -157.990 Base-Backbone interact. energy: 1.319 local terms energy: -189.831422 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -525.260024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.260024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.260024 (E_RNA) where: Base-Base interactions energy: -347.006 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.356 local terms energy: -177.898586 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -239.239624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.239624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.239624 (E_RNA) where: Base-Base interactions energy: -93.442 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.949 local terms energy: -144.848168 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -254.346897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.346897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.346897 (E_RNA) where: Base-Base interactions energy: -112.507 where: short stacking energy: -79.929 Base-Backbone interact. energy: -0.149 local terms energy: -141.691036 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -3.584 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -204.235963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.235963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.235963 (E_RNA) where: Base-Base interactions energy: -70.534 where: short stacking energy: -66.691 Base-Backbone interact. energy: -0.593 local terms energy: -133.108991 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -781.645476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.645476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.645476 (E_RNA) where: Base-Base interactions energy: -525.304 where: short stacking energy: -249.847 Base-Backbone interact. energy: -2.344 local terms energy: -253.996842 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -74.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -766.112878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.112878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.112878 (E_RNA) where: Base-Base interactions energy: -517.369 where: short stacking energy: -215.999 Base-Backbone interact. energy: 0.076 local terms energy: -248.819949 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -66.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -729.375007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.375007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.375007 (E_RNA) where: Base-Base interactions energy: -496.421 where: short stacking energy: -224.428 Base-Backbone interact. energy: -0.380 local terms energy: -232.574083 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -31.959 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: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -693.758189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.758189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.758189 (E_RNA) where: Base-Base interactions energy: -454.297 where: short stacking energy: -221.758 Base-Backbone interact. energy: -0.884 local terms energy: -238.577611 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -73.639 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -591.501831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.501831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501831 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -176.143 Base-Backbone interact. energy: -0.238 local terms energy: -207.271558 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -518.578766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.578766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.578766 (E_RNA) where: Base-Base interactions energy: -315.065 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.526 local terms energy: -202.988590 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -468.280913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.280913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.280913 (E_RNA) where: Base-Base interactions energy: -294.365 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.516 local terms energy: -173.400667 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -24.998 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -280.123443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.123443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.123443 (E_RNA) where: Base-Base interactions energy: -127.873 where: short stacking energy: -93.191 Base-Backbone interact. energy: -1.144 local terms energy: -151.106254 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -22.867 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -225.059369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.059369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.059369 (E_RNA) where: Base-Base interactions energy: -92.542 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.548 local terms energy: -131.968801 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: 1.474 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -197.867461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.867461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.867461 (E_RNA) where: Base-Base interactions energy: -76.775 where: short stacking energy: -69.637 Base-Backbone interact. energy: 0.728 local terms energy: -121.821205 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -3.899 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: 334 Temperature: 0.900000 Total energy: -783.150400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.150400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.150400 (E_RNA) where: Base-Base interactions energy: -532.811 where: short stacking energy: -247.213 Base-Backbone interact. energy: -1.163 local terms energy: -249.176303 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -73.682 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -758.394463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.394463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.394463 (E_RNA) where: Base-Base interactions energy: -521.067 where: short stacking energy: -214.639 Base-Backbone interact. energy: -0.152 local terms energy: -237.175939 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -711.177677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.177677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.177677 (E_RNA) where: Base-Base interactions energy: -483.036 where: short stacking energy: -218.888 Base-Backbone interact. energy: -0.814 local terms energy: -227.327623 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -65.404 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: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -701.660526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.660526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.660526 (E_RNA) where: Base-Base interactions energy: -453.515 where: short stacking energy: -229.963 Base-Backbone interact. energy: -0.777 local terms energy: -247.367920 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -40.967 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -593.322026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.322026 (E_RNA) where: Base-Base interactions energy: -389.431 where: short stacking energy: -158.832 Base-Backbone interact. energy: -2.236 local terms energy: -201.655473 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -26.678 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -467.691611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.691611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.691611 (E_RNA) where: Base-Base interactions energy: -297.059 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.314 local terms energy: -170.318761 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -437.172672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.172672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.172672 (E_RNA) where: Base-Base interactions energy: -268.727 where: short stacking energy: -130.803 Base-Backbone interact. energy: -1.145 local terms energy: -167.300256 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -27.459 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: 334 Temperature: 1.250000 Total energy: -274.481753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481753 (E_RNA) where: Base-Base interactions energy: -123.789 where: short stacking energy: -89.823 Base-Backbone interact. energy: -1.387 local terms energy: -149.305932 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.440 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: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -215.263547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.263547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.263547 (E_RNA) where: Base-Base interactions energy: -70.251 where: short stacking energy: -56.493 Base-Backbone interact. energy: 0.228 local terms energy: -145.240069 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -209.715973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.715973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.715973 (E_RNA) where: Base-Base interactions energy: -81.438 where: short stacking energy: -67.977 Base-Backbone interact. energy: -0.257 local terms energy: -128.020449 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: 5.271 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: 335 Temperature: 0.900000 Total energy: -775.830663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.830663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.830663 (E_RNA) where: Base-Base interactions energy: -524.272 where: short stacking energy: -244.835 Base-Backbone interact. energy: -0.034 local terms energy: -251.524580 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -747.596699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.596699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.596699 (E_RNA) where: Base-Base interactions energy: -514.888 where: short stacking energy: -206.792 Base-Backbone interact. energy: 0.101 local terms energy: -232.810420 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -689.171361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.171361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.171361 (E_RNA) where: Base-Base interactions energy: -460.720 where: short stacking energy: -211.017 Base-Backbone interact. energy: -0.366 local terms energy: -228.085951 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -59.062 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -673.726650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.726650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.726650 (E_RNA) where: Base-Base interactions energy: -452.052 where: short stacking energy: -201.965 Base-Backbone interact. energy: -1.232 local terms energy: -220.443020 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -607.452252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.452252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452252 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -170.437 Base-Backbone interact. energy: 0.707 local terms energy: -207.860261 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -498.241178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241178 (E_RNA) where: Base-Base interactions energy: -307.528 where: short stacking energy: -146.440 Base-Backbone interact. energy: 2.638 local terms energy: -193.351410 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -45.969 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -475.717536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.717536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.717536 (E_RNA) where: Base-Base interactions energy: -291.074 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.323 local terms energy: -184.320492 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -289.380075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.380075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.380075 (E_RNA) where: Base-Base interactions energy: -142.698 where: short stacking energy: -91.831 Base-Backbone interact. energy: -1.806 local terms energy: -144.876863 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -210.607315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.607315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.607315 (E_RNA) where: Base-Base interactions energy: -74.905 where: short stacking energy: -64.704 Base-Backbone interact. energy: -1.284 local terms energy: -134.418591 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -195.595709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.595709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.595709 (E_RNA) where: Base-Base interactions energy: -66.749 where: short stacking energy: -47.909 Base-Backbone interact. energy: -1.306 local terms energy: -127.540787 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: 2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -761.499116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.499116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.499116 (E_RNA) where: Base-Base interactions energy: -523.769 where: short stacking energy: -224.393 Base-Backbone interact. energy: 1.686 local terms energy: -239.416027 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -35.828 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: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -756.241923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.241923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.241923 (E_RNA) where: Base-Base interactions energy: -522.740 where: short stacking energy: -231.147 Base-Backbone interact. energy: -1.079 local terms energy: -232.422455 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -71.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -695.957021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.957021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.957021 (E_RNA) where: Base-Base interactions energy: -453.624 where: short stacking energy: -208.169 Base-Backbone interact. energy: -1.563 local terms energy: -240.769312 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -695.958061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.958061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.958061 (E_RNA) where: Base-Base interactions energy: -461.318 where: short stacking energy: -219.182 Base-Backbone interact. energy: -0.832 local terms energy: -233.807910 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -71.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -601.875993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.875993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.875993 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.786 local terms energy: -205.188673 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -501.796882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.796882 (E_RNA) where: Base-Base interactions energy: -314.833 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.692 local terms energy: -186.271127 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -501.688182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.688182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.688182 (E_RNA) where: Base-Base interactions energy: -300.885 where: short stacking energy: -142.851 Base-Backbone interact. energy: 0.052 local terms energy: -200.854735 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -286.688936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.688936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.688936 (E_RNA) where: Base-Base interactions energy: -147.598 where: short stacking energy: -94.852 Base-Backbone interact. energy: 1.186 local terms energy: -140.277524 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -223.958281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.958281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.958281 (E_RNA) where: Base-Base interactions energy: -102.924 where: short stacking energy: -51.721 Base-Backbone interact. energy: 0.867 local terms energy: -121.901698 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: 8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -198.081899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.081899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.081899 (E_RNA) where: Base-Base interactions energy: -79.065 where: short stacking energy: -77.951 Base-Backbone interact. energy: 1.755 local terms energy: -120.771377 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -3.555 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -768.163404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.163404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.163404 (E_RNA) where: Base-Base interactions energy: -528.276 where: short stacking energy: -219.761 Base-Backbone interact. energy: -0.929 local terms energy: -238.957894 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -762.908037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.908037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.908037 (E_RNA) where: Base-Base interactions energy: -511.582 where: short stacking energy: -216.406 Base-Backbone interact. energy: -3.059 local terms energy: -248.267029 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -701.208436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.208436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.208436 (E_RNA) where: Base-Base interactions energy: -460.315 where: short stacking energy: -220.827 Base-Backbone interact. energy: -1.723 local terms energy: -239.170054 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -696.132069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.132069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.132069 (E_RNA) where: Base-Base interactions energy: -466.503 where: short stacking energy: -219.993 Base-Backbone interact. energy: 0.189 local terms energy: -229.817831 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -576.435581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435581 (E_RNA) where: Base-Base interactions energy: -365.364 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.169 local terms energy: -210.902528 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -510.168351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.168351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.168351 (E_RNA) where: Base-Base interactions energy: -311.343 where: short stacking energy: -156.469 Base-Backbone interact. energy: -1.001 local terms energy: -197.823757 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -40.882 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -505.744056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.744056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.744056 (E_RNA) where: Base-Base interactions energy: -317.642 where: short stacking energy: -152.186 Base-Backbone interact. energy: 0.181 local terms energy: -188.283401 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -275.706313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.706313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.706313 (E_RNA) where: Base-Base interactions energy: -134.284 where: short stacking energy: -93.900 Base-Backbone interact. energy: -2.449 local terms energy: -138.973393 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -5.719 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -222.559943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.559943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.559943 (E_RNA) where: Base-Base interactions energy: -94.391 where: short stacking energy: -79.528 Base-Backbone interact. energy: -0.517 local terms energy: -127.651116 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -198.177967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.177967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.177967 (E_RNA) where: Base-Base interactions energy: -66.250 where: short stacking energy: -53.786 Base-Backbone interact. energy: -1.874 local terms energy: -130.053636 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: 4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -772.964499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.964499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.964499 (E_RNA) where: Base-Base interactions energy: -526.135 where: short stacking energy: -219.309 Base-Backbone interact. energy: -0.299 local terms energy: -246.530886 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -745.925639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.925639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.925639 (E_RNA) where: Base-Base interactions energy: -516.952 where: short stacking energy: -233.419 Base-Backbone interact. energy: -1.999 local terms energy: -226.974463 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -719.307119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.307119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.307119 (E_RNA) where: Base-Base interactions energy: -475.168 where: short stacking energy: -232.846 Base-Backbone interact. energy: -1.576 local terms energy: -242.563400 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -70.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -708.338466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.338466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.338466 (E_RNA) where: Base-Base interactions energy: -476.732 where: short stacking energy: -216.435 Base-Backbone interact. energy: -0.438 local terms energy: -231.168360 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -593.051740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.051740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.051740 (E_RNA) where: Base-Base interactions energy: -376.434 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.254 local terms energy: -216.363615 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -488.641480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.641480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.641480 (E_RNA) where: Base-Base interactions energy: -286.867 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.646 local terms energy: -201.128077 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -35.948 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -465.322726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.322726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.322726 (E_RNA) where: Base-Base interactions energy: -279.279 where: short stacking energy: -147.406 Base-Backbone interact. energy: -1.888 local terms energy: -184.155342 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -260.274129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.274129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.274129 (E_RNA) where: Base-Base interactions energy: -116.606 where: short stacking energy: -84.260 Base-Backbone interact. energy: -1.930 local terms energy: -141.738697 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -209.143162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.143162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.143162 (E_RNA) where: Base-Base interactions energy: -66.183 where: short stacking energy: -63.615 Base-Backbone interact. energy: -0.394 local terms energy: -142.566449 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -31.925 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -194.006208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.006208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.006208 (E_RNA) where: Base-Base interactions energy: -70.017 where: short stacking energy: -63.734 Base-Backbone interact. energy: -1.175 local terms energy: -122.813478 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: 12.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -767.049746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.049746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.049746 (E_RNA) where: Base-Base interactions energy: -534.623 where: short stacking energy: -223.293 Base-Backbone interact. energy: -0.604 local terms energy: -231.823197 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -746.777619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.777619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.777619 (E_RNA) where: Base-Base interactions energy: -513.683 where: short stacking energy: -223.932 Base-Backbone interact. energy: -0.088 local terms energy: -233.006796 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -59.671 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -701.536336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.536336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.536336 (E_RNA) where: Base-Base interactions energy: -465.622 where: short stacking energy: -226.697 Base-Backbone interact. energy: -0.597 local terms energy: -235.317640 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -705.275538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.275538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.275538 (E_RNA) where: Base-Base interactions energy: -465.889 where: short stacking energy: -204.221 Base-Backbone interact. energy: -0.790 local terms energy: -238.596213 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -588.924133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924133 (E_RNA) where: Base-Base interactions energy: -380.991 where: short stacking energy: -189.043 Base-Backbone interact. energy: -0.854 local terms energy: -207.079058 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -469.577477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.577477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.577477 (E_RNA) where: Base-Base interactions energy: -278.994 where: short stacking energy: -141.035 Base-Backbone interact. energy: -0.275 local terms energy: -190.308294 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -493.932638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.932638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.932638 (E_RNA) where: Base-Base interactions energy: -309.367 where: short stacking energy: -139.281 Base-Backbone interact. energy: -2.299 local terms energy: -182.266564 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -29.888 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -238.390830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.390830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.390830 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -59.098 Base-Backbone interact. energy: -1.798 local terms energy: -153.282801 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: 3.502 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -223.743379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.743379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.743379 (E_RNA) where: Base-Base interactions energy: -101.018 where: short stacking energy: -73.604 Base-Backbone interact. energy: 2.198 local terms energy: -124.923728 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: 0.649 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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -201.431568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.431568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.431568 (E_RNA) where: Base-Base interactions energy: -69.159 where: short stacking energy: -54.292 Base-Backbone interact. energy: -0.091 local terms energy: -132.181504 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: 7.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -778.186197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.186197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.186197 (E_RNA) where: Base-Base interactions energy: -537.592 where: short stacking energy: -224.581 Base-Backbone interact. energy: -0.246 local terms energy: -240.348008 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -772.181323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.181323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.181323 (E_RNA) where: Base-Base interactions energy: -523.139 where: short stacking energy: -236.170 Base-Backbone interact. energy: -1.440 local terms energy: -247.602078 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -72.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -742.865429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.865429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.865429 (E_RNA) where: Base-Base interactions energy: -514.105 where: short stacking energy: -226.622 Base-Backbone interact. energy: -0.190 local terms energy: -228.570606 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -669.043142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.043142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.043142 (E_RNA) where: Base-Base interactions energy: -446.491 where: short stacking energy: -207.739 Base-Backbone interact. energy: -0.275 local terms energy: -222.277503 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -588.396671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.396671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.396671 (E_RNA) where: Base-Base interactions energy: -380.045 where: short stacking energy: -191.304 Base-Backbone interact. energy: -0.556 local terms energy: -207.795670 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -57.844 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -440.426524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.426524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.426524 (E_RNA) where: Base-Base interactions energy: -272.631 where: short stacking energy: -126.531 Base-Backbone interact. energy: -1.166 local terms energy: -166.629679 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -462.857777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.857777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.857777 (E_RNA) where: Base-Base interactions energy: -273.927 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.685 local terms energy: -188.245811 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -246.675800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.675800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.675800 (E_RNA) where: Base-Base interactions energy: -96.943 where: short stacking energy: -84.343 Base-Backbone interact. energy: 0.783 local terms energy: -150.515536 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -210.910504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.910504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.910504 (E_RNA) where: Base-Base interactions energy: -76.446 where: short stacking energy: -57.429 Base-Backbone interact. energy: 0.751 local terms energy: -135.215358 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -202.498034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.498034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.498034 (E_RNA) where: Base-Base interactions energy: -79.784 where: short stacking energy: -60.618 Base-Backbone interact. energy: 1.270 local terms energy: -123.983889 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -779.123526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.123526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.123526 (E_RNA) where: Base-Base interactions energy: -523.025 where: short stacking energy: -213.330 Base-Backbone interact. energy: -1.613 local terms energy: -254.486103 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -66.398 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -758.710780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.710780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.710780 (E_RNA) where: Base-Base interactions energy: -519.340 where: short stacking energy: -225.757 Base-Backbone interact. energy: -2.029 local terms energy: -237.341717 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -66.361 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -709.606274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.606274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.606274 (E_RNA) where: Base-Base interactions energy: -489.829 where: short stacking energy: -216.781 Base-Backbone interact. energy: -0.573 local terms energy: -219.203675 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -683.402472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.402472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.402472 (E_RNA) where: Base-Base interactions energy: -450.989 where: short stacking energy: -208.655 Base-Backbone interact. energy: -0.239 local terms energy: -232.174721 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -594.655186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655186 (E_RNA) where: Base-Base interactions energy: -383.058 where: short stacking energy: -176.592 Base-Backbone interact. energy: -1.596 local terms energy: -210.001245 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -50.687 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -472.113224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.113224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.113224 (E_RNA) where: Base-Base interactions energy: -295.303 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.233 local terms energy: -176.576536 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -479.062219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.062219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.062219 (E_RNA) where: Base-Base interactions energy: -299.610 where: short stacking energy: -127.565 Base-Backbone interact. energy: -0.480 local terms energy: -178.972200 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -28.017 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -224.262152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.262152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.262152 (E_RNA) where: Base-Base interactions energy: -91.967 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.496 local terms energy: -131.799331 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -261.944669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.944669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.944669 (E_RNA) where: Base-Base interactions energy: -136.446 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.685 local terms energy: -124.813775 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.978 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: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -217.790609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.790609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.790609 (E_RNA) where: Base-Base interactions energy: -98.615 where: short stacking energy: -66.126 Base-Backbone interact. energy: 1.383 local terms energy: -120.558877 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: 9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -760.088329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.088329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.088329 (E_RNA) where: Base-Base interactions energy: -514.190 where: short stacking energy: -222.551 Base-Backbone interact. energy: -1.020 local terms energy: -244.878681 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -64.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -758.385476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.385476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.385476 (E_RNA) where: Base-Base interactions energy: -517.316 where: short stacking energy: -214.783 Base-Backbone interact. energy: -1.015 local terms energy: -240.054433 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -37.817 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -741.844459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.844459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.844459 (E_RNA) where: Base-Base interactions energy: -495.324 where: short stacking energy: -227.533 Base-Backbone interact. energy: -0.107 local terms energy: -246.414244 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -67.185 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -667.101628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.101628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.101628 (E_RNA) where: Base-Base interactions energy: -459.787 where: short stacking energy: -212.415 Base-Backbone interact. energy: -0.435 local terms energy: -206.879836 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -59.122 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -593.269007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.269007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269007 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -198.490 Base-Backbone interact. energy: -0.121 local terms energy: -196.720621 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -516.168617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.168617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168617 (E_RNA) where: Base-Base interactions energy: -319.880 where: short stacking energy: -160.812 Base-Backbone interact. energy: 2.374 local terms energy: -198.662857 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -45.073 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: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -422.440085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.440085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.440085 (E_RNA) where: Base-Base interactions energy: -259.254 where: short stacking energy: -133.469 Base-Backbone interact. energy: 1.160 local terms energy: -164.345164 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -241.431480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.431480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.431480 (E_RNA) where: Base-Base interactions energy: -100.199 where: short stacking energy: -66.708 Base-Backbone interact. energy: 0.359 local terms energy: -141.590723 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -268.082223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.082223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.082223 (E_RNA) where: Base-Base interactions energy: -136.819 where: short stacking energy: -80.506 Base-Backbone interact. energy: -1.149 local terms energy: -130.114569 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: 6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -185.272829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.272829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.272829 (E_RNA) where: Base-Base interactions energy: -72.793 where: short stacking energy: -58.563 Base-Backbone interact. energy: 2.595 local terms energy: -115.074791 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -770.228582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.228582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.228582 (E_RNA) where: Base-Base interactions energy: -515.807 where: short stacking energy: -227.617 Base-Backbone interact. energy: -2.453 local terms energy: -251.968182 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -745.869441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.869441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.869441 (E_RNA) where: Base-Base interactions energy: -519.266 where: short stacking energy: -215.855 Base-Backbone interact. energy: 1.304 local terms energy: -227.907864 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -740.534386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.534386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.534386 (E_RNA) where: Base-Base interactions energy: -500.843 where: short stacking energy: -230.165 Base-Backbone interact. energy: -0.658 local terms energy: -239.033279 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -69.765 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -666.968694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.968694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.968694 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -213.232 Base-Backbone interact. energy: -0.063 local terms energy: -228.881852 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -606.889765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.889765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889765 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -183.036 Base-Backbone interact. energy: 1.739 local terms energy: -194.292136 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -484.885631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.885631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.885631 (E_RNA) where: Base-Base interactions energy: -307.215 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.445 local terms energy: -177.226383 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -435.466675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.466675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.466675 (E_RNA) where: Base-Base interactions energy: -248.391 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.958 local terms energy: -186.118100 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -309.983922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.983922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.983922 (E_RNA) where: Base-Base interactions energy: -144.585 where: short stacking energy: -106.347 Base-Backbone interact. energy: -1.004 local terms energy: -164.394055 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -228.299818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.299818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.299818 (E_RNA) where: Base-Base interactions energy: -85.996 where: short stacking energy: -77.622 Base-Backbone interact. energy: 2.289 local terms energy: -144.591920 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -214.220479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.220479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.220479 (E_RNA) where: Base-Base interactions energy: -85.417 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.376 local terms energy: -128.427130 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: 0.409 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: 344 Temperature: 0.900000 Total energy: -769.128587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.128587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.128587 (E_RNA) where: Base-Base interactions energy: -512.240 where: short stacking energy: -235.133 Base-Backbone interact. energy: -1.027 local terms energy: -255.861489 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -746.821412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.821412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.821412 (E_RNA) where: Base-Base interactions energy: -517.330 where: short stacking energy: -216.140 Base-Backbone interact. energy: 1.356 local terms energy: -230.847786 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -63.837 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -721.285536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.285536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.285536 (E_RNA) where: Base-Base interactions energy: -484.079 where: short stacking energy: -219.217 Base-Backbone interact. energy: -0.359 local terms energy: -236.847289 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -65.242 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: 344 Temperature: 1.050000 Total energy: -688.009428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.009428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.009428 (E_RNA) where: Base-Base interactions energy: -455.148 where: short stacking energy: -215.736 Base-Backbone interact. energy: 0.176 local terms energy: -233.036811 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -63.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -627.360579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.360579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.360579 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -201.052 Base-Backbone interact. energy: -0.729 local terms energy: -209.449520 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -54.561 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -549.366413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.366413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.366413 (E_RNA) where: Base-Base interactions energy: -358.190 where: short stacking energy: -176.819 Base-Backbone interact. energy: -0.285 local terms energy: -190.891663 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -416.323742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.323742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.323742 (E_RNA) where: Base-Base interactions energy: -245.338 where: short stacking energy: -125.628 Base-Backbone interact. energy: -0.384 local terms energy: -170.602352 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -348.917982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.917982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.917982 (E_RNA) where: Base-Base interactions energy: -185.047 where: short stacking energy: -115.998 Base-Backbone interact. energy: 0.680 local terms energy: -164.551412 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -218.033768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.033768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.033768 (E_RNA) where: Base-Base interactions energy: -92.197 where: short stacking energy: -60.395 Base-Backbone interact. energy: 0.733 local terms energy: -126.569806 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: 3.837 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -196.946932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.946932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.946932 (E_RNA) where: Base-Base interactions energy: -80.242 where: short stacking energy: -57.201 Base-Backbone interact. energy: 3.816 local terms energy: -120.520122 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: 7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -774.951021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.951021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.951021 (E_RNA) where: Base-Base interactions energy: -522.090 where: short stacking energy: -229.564 Base-Backbone interact. energy: -0.506 local terms energy: -252.354630 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -757.920579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.920579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.920579 (E_RNA) where: Base-Base interactions energy: -510.074 where: short stacking energy: -234.465 Base-Backbone interact. energy: -1.665 local terms energy: -246.180727 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -72.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -748.242629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.242629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.242629 (E_RNA) where: Base-Base interactions energy: -516.952 where: short stacking energy: -223.792 Base-Backbone interact. energy: -3.150 local terms energy: -228.141112 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -65.246 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -703.645376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.645376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.645376 (E_RNA) where: Base-Base interactions energy: -472.658 where: short stacking energy: -217.893 Base-Backbone interact. energy: -1.883 local terms energy: -229.104444 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -665.115267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.115267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.115267 (E_RNA) where: Base-Base interactions energy: -452.777 where: short stacking energy: -211.684 Base-Backbone interact. energy: -0.357 local terms energy: -211.981742 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -590.312601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.312601 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -177.557 Base-Backbone interact. energy: 0.808 local terms energy: -175.155129 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -387.637488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.637488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.637488 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -123.855 Base-Backbone interact. energy: 0.961 local terms energy: -170.932783 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -285.895903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.895903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.895903 (E_RNA) where: Base-Base interactions energy: -151.763 where: short stacking energy: -104.066 Base-Backbone interact. energy: -1.192 local terms energy: -132.940776 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -7.646 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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -211.829783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.829783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.829783 (E_RNA) where: Base-Base interactions energy: -76.744 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.507 local terms energy: -134.579261 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -3.050 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: 345 Temperature: 1.350000 Total energy: -213.632449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.632449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.632449 (E_RNA) where: Base-Base interactions energy: -80.994 where: short stacking energy: -75.909 Base-Backbone interact. energy: 0.075 local terms energy: -132.713483 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -760.728604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.728604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.728604 (E_RNA) where: Base-Base interactions energy: -518.082 where: short stacking energy: -228.131 Base-Backbone interact. energy: -1.056 local terms energy: -241.589748 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -68.750 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -777.448858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.448858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.448858 (E_RNA) where: Base-Base interactions energy: -528.533 where: short stacking energy: -231.730 Base-Backbone interact. energy: 1.138 local terms energy: -250.054093 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -70.391 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: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -744.378767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.378767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.378767 (E_RNA) where: Base-Base interactions energy: -510.489 where: short stacking energy: -217.557 Base-Backbone interact. energy: 0.601 local terms energy: -234.490966 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -63.483 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -696.877524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.877524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.877524 (E_RNA) where: Base-Base interactions energy: -464.577 where: short stacking energy: -228.536 Base-Backbone interact. energy: -1.774 local terms energy: -230.526394 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -602.357201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.357201 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -168.876 Base-Backbone interact. energy: -1.039 local terms energy: -201.243319 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -48.754 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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -610.011363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.011363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011363 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -162.228 Base-Backbone interact. energy: -1.114 local terms energy: -215.217876 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -45.839 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -403.757741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.757741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.757741 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -119.543 Base-Backbone interact. energy: -1.867 local terms energy: -167.068234 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -304.428767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.428767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.428767 (E_RNA) where: Base-Base interactions energy: -165.363 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.902 local terms energy: -138.163519 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -229.577816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.577816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.577816 (E_RNA) where: Base-Base interactions energy: -102.547 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.534 local terms energy: -126.497240 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: 0.866 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -195.698559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.698559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.698559 (E_RNA) where: Base-Base interactions energy: -54.909 where: short stacking energy: -51.776 Base-Backbone interact. energy: -0.925 local terms energy: -139.864658 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -2.681 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -778.553715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.553715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.553715 (E_RNA) where: Base-Base interactions energy: -529.568 where: short stacking energy: -251.144 Base-Backbone interact. energy: -0.123 local terms energy: -248.862458 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -73.706 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -760.753307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.753307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.753307 (E_RNA) where: Base-Base interactions energy: -527.435 where: short stacking energy: -226.780 Base-Backbone interact. energy: -0.310 local terms energy: -233.008611 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -748.409728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.409728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.409728 (E_RNA) where: Base-Base interactions energy: -510.203 where: short stacking energy: -229.262 Base-Backbone interact. energy: 0.011 local terms energy: -238.217275 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -71.244 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -678.761103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.761103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.761103 (E_RNA) where: Base-Base interactions energy: -454.069 where: short stacking energy: -218.722 Base-Backbone interact. energy: -0.950 local terms energy: -223.742045 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -628.184870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.184870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.184870 (E_RNA) where: Base-Base interactions energy: -412.213 where: short stacking energy: -187.713 Base-Backbone interact. energy: -0.787 local terms energy: -215.184358 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -592.453565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453565 (E_RNA) where: Base-Base interactions energy: -391.500 where: short stacking energy: -179.278 Base-Backbone interact. energy: -0.288 local terms energy: -200.665499 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -378.091606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.091606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.091606 (E_RNA) where: Base-Base interactions energy: -208.881 where: short stacking energy: -109.792 Base-Backbone interact. energy: 1.117 local terms energy: -170.327451 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -291.403867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.403867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.403867 (E_RNA) where: Base-Base interactions energy: -161.043 where: short stacking energy: -87.538 Base-Backbone interact. energy: 1.577 local terms energy: -131.937882 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -27.412 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: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -244.301655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.301655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.301655 (E_RNA) where: Base-Base interactions energy: -107.892 where: short stacking energy: -83.222 Base-Backbone interact. energy: -0.842 local terms energy: -135.566881 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: 1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -196.432748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.432748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.432748 (E_RNA) where: Base-Base interactions energy: -82.343 where: short stacking energy: -74.949 Base-Backbone interact. energy: -0.547 local terms energy: -113.542557 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: 4.701 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -778.058280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.058280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.058280 (E_RNA) where: Base-Base interactions energy: -530.561 where: short stacking energy: -239.571 Base-Backbone interact. energy: -0.158 local terms energy: -247.339502 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -71.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -783.406012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.406012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.406012 (E_RNA) where: Base-Base interactions energy: -524.369 where: short stacking energy: -225.985 Base-Backbone interact. energy: -0.782 local terms energy: -258.254676 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -65.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -754.633841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.633841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.633841 (E_RNA) where: Base-Base interactions energy: -521.054 where: short stacking energy: -225.926 Base-Backbone interact. energy: -0.371 local terms energy: -233.208306 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -31.050 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -649.897884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.897884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.897884 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -200.319 Base-Backbone interact. energy: -0.045 local terms energy: -221.507758 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -613.840612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.840612 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -192.760 Base-Backbone interact. energy: -0.534 local terms energy: -203.494764 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -49.018 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: 348 Temperature: 1.150000 Total energy: -579.078856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078856 (E_RNA) where: Base-Base interactions energy: -365.446 where: short stacking energy: -165.769 Base-Backbone interact. energy: -1.010 local terms energy: -212.622578 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -403.639322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.639322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639322 (E_RNA) where: Base-Base interactions energy: -234.845 where: short stacking energy: -128.820 Base-Backbone interact. energy: 0.878 local terms energy: -169.671733 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -27.378 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: 348 Temperature: 1.250000 Total energy: -261.547076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.547076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.547076 (E_RNA) where: Base-Base interactions energy: -136.870 where: short stacking energy: -79.329 Base-Backbone interact. energy: 2.672 local terms energy: -127.349742 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: 8.684 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: 348 Temperature: 1.300000 Total energy: -228.775564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.775564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.775564 (E_RNA) where: Base-Base interactions energy: -103.198 where: short stacking energy: -79.302 Base-Backbone interact. energy: -1.264 local terms energy: -124.313906 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -220.726592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.726592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.726592 (E_RNA) where: Base-Base interactions energy: -80.729 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.876 local terms energy: -139.121266 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -765.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.888428 (E_RNA) where: Base-Base interactions energy: -527.171 where: short stacking energy: -226.244 Base-Backbone interact. energy: -0.416 local terms energy: -238.301101 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -68.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -755.238449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.238449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.238449 (E_RNA) where: Base-Base interactions energy: -510.050 where: short stacking energy: -231.506 Base-Backbone interact. energy: -0.671 local terms energy: -244.516669 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -752.961939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.961939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.961939 (E_RNA) where: Base-Base interactions energy: -501.511 where: short stacking energy: -215.767 Base-Backbone interact. energy: -1.025 local terms energy: -250.425236 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -68.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -639.816432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.816432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.816432 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -202.625 Base-Backbone interact. energy: -0.797 local terms energy: -194.002270 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -54.313 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -660.913389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.913389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.913389 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -224.047 Base-Backbone interact. energy: -0.668 local terms energy: -231.368679 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -72.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -576.883986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883986 (E_RNA) where: Base-Base interactions energy: -373.614 where: short stacking energy: -176.797 Base-Backbone interact. energy: -0.486 local terms energy: -202.783869 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -407.724849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.724849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.724849 (E_RNA) where: Base-Base interactions energy: -247.122 where: short stacking energy: -124.723 Base-Backbone interact. energy: 0.184 local terms energy: -160.787323 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -306.170709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.170709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.170709 (E_RNA) where: Base-Base interactions energy: -156.630 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.749 local terms energy: -148.791458 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -212.199439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.199439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.199439 (E_RNA) where: Base-Base interactions energy: -78.123 where: short stacking energy: -72.768 Base-Backbone interact. energy: 0.813 local terms energy: -134.889647 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -204.397910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.397910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.397910 (E_RNA) where: Base-Base interactions energy: -78.296 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.930 local terms energy: -125.171502 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: 5.854 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: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -776.507020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.507020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.507020 (E_RNA) where: Base-Base interactions energy: -534.906 where: short stacking energy: -233.218 Base-Backbone interact. energy: -0.265 local terms energy: -241.335997 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -764.629953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.629953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.629953 (E_RNA) where: Base-Base interactions energy: -530.454 where: short stacking energy: -238.129 Base-Backbone interact. energy: -1.587 local terms energy: -232.588831 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -746.089082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.089082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.089082 (E_RNA) where: Base-Base interactions energy: -505.922 where: short stacking energy: -198.964 Base-Backbone interact. energy: -1.012 local terms energy: -239.154761 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -55.567 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -628.495184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.495184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.495184 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -181.908 Base-Backbone interact. energy: -2.117 local terms energy: -204.196576 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -44.329 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -648.217457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.217457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.217457 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -206.378 Base-Backbone interact. energy: 0.591 local terms energy: -220.054382 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -602.979669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979669 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.081 local terms energy: -203.082529 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -48.473 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: 350 Temperature: 1.200000 Total energy: -417.733557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.733557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.733557 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -131.226 Base-Backbone interact. energy: 3.344 local terms energy: -163.325376 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -26.408 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -287.935942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.935942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.935942 (E_RNA) where: Base-Base interactions energy: -153.118 where: short stacking energy: -89.773 Base-Backbone interact. energy: 1.975 local terms energy: -136.793337 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -233.398588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.398588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.398588 (E_RNA) where: Base-Base interactions energy: -90.143 where: short stacking energy: -66.008 Base-Backbone interact. energy: 0.792 local terms energy: -144.048012 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -188.257776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.257776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.257776 (E_RNA) where: Base-Base interactions energy: -45.862 where: short stacking energy: -45.256 Base-Backbone interact. energy: -1.175 local terms energy: -141.220730 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -785.581138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.581138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.581138 (E_RNA) where: Base-Base interactions energy: -535.865 where: short stacking energy: -242.231 Base-Backbone interact. energy: -0.410 local terms energy: -249.305672 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -74.104 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -756.442648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.442648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.442648 (E_RNA) where: Base-Base interactions energy: -521.599 where: short stacking energy: -216.943 Base-Backbone interact. energy: -0.457 local terms energy: -234.386031 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -61.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -740.897019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.897019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.897019 (E_RNA) where: Base-Base interactions energy: -506.630 where: short stacking energy: -222.919 Base-Backbone interact. energy: -0.523 local terms energy: -233.744233 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -68.730 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: 351 Temperature: 1.050000 Total energy: -661.880087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.880087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.880087 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -213.089 Base-Backbone interact. energy: -0.195 local terms energy: -226.268278 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -611.621981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.621981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.621981 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.691 local terms energy: -196.978405 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -594.510124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.510124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510124 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.814 local terms energy: -184.312183 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -403.439478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.439478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.439478 (E_RNA) where: Base-Base interactions energy: -242.069 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.850 local terms energy: -160.521354 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -19.397 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -292.455056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.455056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.455056 (E_RNA) where: Base-Base interactions energy: -140.843 where: short stacking energy: -90.853 Base-Backbone interact. energy: 0.794 local terms energy: -152.406884 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -202.923663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.923663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.923663 (E_RNA) where: Base-Base interactions energy: -80.960 where: short stacking energy: -70.243 Base-Backbone interact. energy: -0.059 local terms energy: -121.904261 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -192.515469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.515469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.515469 (E_RNA) where: Base-Base interactions energy: -51.529 where: short stacking energy: -42.093 Base-Backbone interact. energy: 2.160 local terms energy: -143.146823 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: 6.210 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: 352 Temperature: 0.900000 Total energy: -788.863629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.863629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.863629 (E_RNA) where: Base-Base interactions energy: -541.179 where: short stacking energy: -242.166 Base-Backbone interact. energy: -0.102 local terms energy: -247.582679 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -72.911 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -749.773301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.773301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.773301 (E_RNA) where: Base-Base interactions energy: -504.680 where: short stacking energy: -212.437 Base-Backbone interact. energy: -0.592 local terms energy: -244.501450 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -63.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -738.045223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.045223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.045223 (E_RNA) where: Base-Base interactions energy: -503.828 where: short stacking energy: -221.331 Base-Backbone interact. energy: -0.248 local terms energy: -233.969568 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -647.869829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.869829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.869829 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -204.129 Base-Backbone interact. energy: -0.215 local terms energy: -211.982968 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -629.022364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.022364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.022364 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -184.241 Base-Backbone interact. energy: -1.102 local terms energy: -207.692696 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -618.116247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.116247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.116247 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -175.619 Base-Backbone interact. energy: 1.588 local terms energy: -222.266053 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -421.364080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.364080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.364080 (E_RNA) where: Base-Base interactions energy: -249.830 where: short stacking energy: -115.897 Base-Backbone interact. energy: -1.118 local terms energy: -170.416459 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -266.663296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.663296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.663296 (E_RNA) where: Base-Base interactions energy: -136.021 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.310 local terms energy: -130.332799 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: 2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -239.895216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.895216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.895216 (E_RNA) where: Base-Base interactions energy: -101.764 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.816 local terms energy: -137.315107 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: 1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -185.435261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.435261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.435261 (E_RNA) where: Base-Base interactions energy: -63.991 where: short stacking energy: -45.543 Base-Backbone interact. energy: -0.260 local terms energy: -121.184700 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: 3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -782.802418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.802418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.802418 (E_RNA) where: Base-Base interactions energy: -526.487 where: short stacking energy: -233.392 Base-Backbone interact. energy: -1.004 local terms energy: -255.311956 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -74.738 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: 353 Temperature: 0.950000 Total energy: -746.504239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.504239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.504239 (E_RNA) where: Base-Base interactions energy: -514.150 where: short stacking energy: -223.268 Base-Backbone interact. energy: -0.668 local terms energy: -231.686946 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -722.906589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.906589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.906589 (E_RNA) where: Base-Base interactions energy: -485.856 where: short stacking energy: -215.728 Base-Backbone interact. energy: -0.212 local terms energy: -236.839439 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -641.551044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.551044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.551044 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -174.759 Base-Backbone interact. energy: 1.325 local terms energy: -216.814105 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -49.836 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -618.676378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.676378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.676378 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -189.648 Base-Backbone interact. energy: 1.127 local terms energy: -207.531725 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -54.673 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -585.185020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185020 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.704 local terms energy: -187.185205 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -491.933310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.933310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.933310 (E_RNA) where: Base-Base interactions energy: -318.666 where: short stacking energy: -136.665 Base-Backbone interact. energy: -1.363 local terms energy: -171.904465 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -235.637833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.637833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.637833 (E_RNA) where: Base-Base interactions energy: -104.323 where: short stacking energy: -93.381 Base-Backbone interact. energy: 2.951 local terms energy: -134.265680 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -21.222 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -251.554838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.554838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.554838 (E_RNA) where: Base-Base interactions energy: -110.687 where: short stacking energy: -66.580 Base-Backbone interact. energy: -2.098 local terms energy: -138.769996 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -195.857415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.857415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.857415 (E_RNA) where: Base-Base interactions energy: -73.741 where: short stacking energy: -62.433 Base-Backbone interact. energy: 0.830 local terms energy: -122.945882 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -28.474 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -781.754309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.754309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.754309 (E_RNA) where: Base-Base interactions energy: -547.509 where: short stacking energy: -232.579 Base-Backbone interact. energy: -0.088 local terms energy: -234.157558 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -760.058561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.058561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.058561 (E_RNA) where: Base-Base interactions energy: -518.527 where: short stacking energy: -226.185 Base-Backbone interact. energy: -1.617 local terms energy: -239.914562 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -72.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -717.484819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.484819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.484819 (E_RNA) where: Base-Base interactions energy: -486.670 where: short stacking energy: -203.327 Base-Backbone interact. energy: -0.118 local terms energy: -230.697395 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -40.120 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -620.129199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.129199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.129199 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -177.385 Base-Backbone interact. energy: 0.692 local terms energy: -201.524103 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -43.956 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -633.131436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.131436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.131436 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -190.985 Base-Backbone interact. energy: -1.534 local terms energy: -213.225612 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -58.178 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -552.786961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.786961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.786961 (E_RNA) where: Base-Base interactions energy: -353.817 where: short stacking energy: -152.564 Base-Backbone interact. energy: -1.612 local terms energy: -197.358099 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -424.629452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.629452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629452 (E_RNA) where: Base-Base interactions energy: -255.726 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.612 local terms energy: -168.291416 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -247.767818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.767818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.767818 (E_RNA) where: Base-Base interactions energy: -102.781 where: short stacking energy: -84.764 Base-Backbone interact. energy: -0.116 local terms energy: -144.871599 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -282.673175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.673175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.673175 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -81.379 Base-Backbone interact. energy: -1.640 local terms energy: -130.455120 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -3.026 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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -207.684793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.684793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.684793 (E_RNA) where: Base-Base interactions energy: -60.039 where: short stacking energy: -59.867 Base-Backbone interact. energy: -0.356 local terms energy: -147.289171 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: 4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -768.819914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.819914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.819914 (E_RNA) where: Base-Base interactions energy: -533.268 where: short stacking energy: -220.093 Base-Backbone interact. energy: -0.352 local terms energy: -235.199402 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -773.133748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.133748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.133748 (E_RNA) where: Base-Base interactions energy: -520.068 where: short stacking energy: -234.695 Base-Backbone interact. energy: -0.894 local terms energy: -252.171916 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -73.574 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: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -730.305851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.305851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.305851 (E_RNA) where: Base-Base interactions energy: -487.012 where: short stacking energy: -225.960 Base-Backbone interact. energy: -0.679 local terms energy: -242.615458 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -644.354266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.354266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.354266 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -201.236 Base-Backbone interact. energy: 1.471 local terms energy: -217.334282 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -643.045595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.045595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.045595 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -183.053 Base-Backbone interact. energy: -0.374 local terms energy: -215.063296 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -570.120877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.120877 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -178.298 Base-Backbone interact. energy: -0.849 local terms energy: -195.940807 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -459.291428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.291428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.291428 (E_RNA) where: Base-Base interactions energy: -275.547 where: short stacking energy: -149.720 Base-Backbone interact. energy: -1.181 local terms energy: -182.562748 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -32.457 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: 355 Temperature: 1.250000 Total energy: -315.594313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.594313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.594313 (E_RNA) where: Base-Base interactions energy: -148.610 where: short stacking energy: -80.979 Base-Backbone interact. energy: -1.857 local terms energy: -165.127336 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -208.975250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.975250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.975250 (E_RNA) where: Base-Base interactions energy: -63.744 where: short stacking energy: -64.610 Base-Backbone interact. energy: 0.502 local terms energy: -145.732940 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -197.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.023587 (E_RNA) where: Base-Base interactions energy: -71.912 where: short stacking energy: -44.280 Base-Backbone interact. energy: 3.687 local terms energy: -128.798486 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -780.664521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.664521 (E_RNA) where: Base-Base interactions energy: -537.639 where: short stacking energy: -231.800 Base-Backbone interact. energy: -0.225 local terms energy: -242.800608 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -767.897492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.897492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.897492 (E_RNA) where: Base-Base interactions energy: -529.627 where: short stacking energy: -228.120 Base-Backbone interact. energy: -2.300 local terms energy: -235.970043 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -57.855 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: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -718.550667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.550667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.550667 (E_RNA) where: Base-Base interactions energy: -480.473 where: short stacking energy: -225.991 Base-Backbone interact. energy: -1.131 local terms energy: -236.946757 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -66.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -654.522863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.522863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.522863 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -191.304 Base-Backbone interact. energy: 0.683 local terms energy: -223.622079 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -59.064 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -640.366979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.366979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.366979 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -187.575 Base-Backbone interact. energy: -0.873 local terms energy: -213.372701 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -592.517823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517823 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -179.863 Base-Backbone interact. energy: -1.329 local terms energy: -198.047088 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -47.735 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -422.668438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.668438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668438 (E_RNA) where: Base-Base interactions energy: -255.618 where: short stacking energy: -138.059 Base-Backbone interact. energy: -0.169 local terms energy: -166.881936 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -316.810205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.810205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.810205 (E_RNA) where: Base-Base interactions energy: -168.527 where: short stacking energy: -91.682 Base-Backbone interact. energy: -2.312 local terms energy: -145.971451 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -7.745 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -214.298474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.298474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.298474 (E_RNA) where: Base-Base interactions energy: -85.526 where: short stacking energy: -81.735 Base-Backbone interact. energy: -0.530 local terms energy: -128.242941 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -204.406527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.406527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.406527 (E_RNA) where: Base-Base interactions energy: -72.799 where: short stacking energy: -50.979 Base-Backbone interact. energy: -0.782 local terms energy: -130.825925 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -791.569511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.569511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.569511 (E_RNA) where: Base-Base interactions energy: -537.745 where: short stacking energy: -252.470 Base-Backbone interact. energy: -1.205 local terms energy: -252.620394 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -74.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -773.247015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.247015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.247015 (E_RNA) where: Base-Base interactions energy: -529.379 where: short stacking energy: -219.168 Base-Backbone interact. energy: -0.475 local terms energy: -243.392588 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -731.273879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.273879 (E_RNA) where: Base-Base interactions energy: -502.826 where: short stacking energy: -214.581 Base-Backbone interact. energy: -0.516 local terms energy: -227.931882 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -656.413052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.413052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.413052 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -216.336 Base-Backbone interact. energy: -0.821 local terms energy: -212.032615 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -657.779824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.779824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.779824 (E_RNA) where: Base-Base interactions energy: -457.092 where: short stacking energy: -194.277 Base-Backbone interact. energy: -0.818 local terms energy: -199.869782 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -46.604 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: 357 Temperature: 1.150000 Total energy: -563.857086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.857086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.857086 (E_RNA) where: Base-Base interactions energy: -360.430 where: short stacking energy: -168.957 Base-Backbone interact. energy: 0.080 local terms energy: -203.506590 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.946 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -406.641171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.641171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.641171 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -123.346 Base-Backbone interact. energy: -0.613 local terms energy: -159.638579 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -260.418422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.418422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.418422 (E_RNA) where: Base-Base interactions energy: -123.848 where: short stacking energy: -57.621 Base-Backbone interact. energy: -1.337 local terms energy: -135.233132 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: 5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -202.962379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.962379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.962379 (E_RNA) where: Base-Base interactions energy: -63.563 where: short stacking energy: -62.356 Base-Backbone interact. energy: -0.277 local terms energy: -139.122050 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -18.588 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -201.263160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.263160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.263160 (E_RNA) where: Base-Base interactions energy: -85.200 where: short stacking energy: -53.688 Base-Backbone interact. energy: -2.237 local terms energy: -113.825539 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: 15.482 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -772.468515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.468515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.468515 (E_RNA) where: Base-Base interactions energy: -528.857 where: short stacking energy: -219.094 Base-Backbone interact. energy: 0.597 local terms energy: -244.208732 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -69.453 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -762.377670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.377670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.377670 (E_RNA) where: Base-Base interactions energy: -523.001 where: short stacking energy: -226.229 Base-Backbone interact. energy: 0.086 local terms energy: -239.461685 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -66.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -720.188370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.188370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.188370 (E_RNA) where: Base-Base interactions energy: -480.395 where: short stacking energy: -207.477 Base-Backbone interact. energy: -0.616 local terms energy: -239.177033 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -675.874102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.874102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.874102 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -210.564 Base-Backbone interact. energy: -0.635 local terms energy: -228.549125 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -645.097661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.097661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.097661 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -192.933 Base-Backbone interact. energy: 0.987 local terms energy: -223.026775 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -576.328012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328012 (E_RNA) where: Base-Base interactions energy: -385.401 where: short stacking energy: -173.646 Base-Backbone interact. energy: -0.275 local terms energy: -190.651650 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -393.898900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.898900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.898900 (E_RNA) where: Base-Base interactions energy: -222.314 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.596 local terms energy: -170.988928 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -19.253 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -287.498893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.498893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.498893 (E_RNA) where: Base-Base interactions energy: -136.431 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.798 local terms energy: -150.270033 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -197.224790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.224790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.224790 (E_RNA) where: Base-Base interactions energy: -72.788 where: short stacking energy: -62.752 Base-Backbone interact. energy: 0.574 local terms energy: -125.010939 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: 8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -192.464306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.464306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.464306 (E_RNA) where: Base-Base interactions energy: -64.585 where: short stacking energy: -45.525 Base-Backbone interact. energy: 2.974 local terms energy: -130.853769 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: 4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -786.480238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.480238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.480238 (E_RNA) where: Base-Base interactions energy: -542.704 where: short stacking energy: -224.040 Base-Backbone interact. energy: -0.630 local terms energy: -243.146366 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -64.886 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -767.116671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.116671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.116671 (E_RNA) where: Base-Base interactions energy: -523.742 where: short stacking energy: -233.206 Base-Backbone interact. energy: -0.096 local terms energy: -243.278676 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -71.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -704.487955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.487955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.487955 (E_RNA) where: Base-Base interactions energy: -489.637 where: short stacking energy: -197.904 Base-Backbone interact. energy: -1.072 local terms energy: -213.778799 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -25.167 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -683.890775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.890775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.890775 (E_RNA) where: Base-Base interactions energy: -454.165 where: short stacking energy: -220.099 Base-Backbone interact. energy: -0.553 local terms energy: -229.172035 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -666.871560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.871560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.871560 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -204.309 Base-Backbone interact. energy: 0.211 local terms energy: -218.423266 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -564.498446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498446 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.437 local terms energy: -184.650763 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -389.312432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.312432 (E_RNA) where: Base-Base interactions energy: -219.236 where: short stacking energy: -114.051 Base-Backbone interact. energy: -1.207 local terms energy: -168.869362 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -21.897 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -271.071348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.071348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.071348 (E_RNA) where: Base-Base interactions energy: -135.234 where: short stacking energy: -86.605 Base-Backbone interact. energy: -1.085 local terms energy: -134.752110 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -220.019854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.019854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.019854 (E_RNA) where: Base-Base interactions energy: -86.094 where: short stacking energy: -82.816 Base-Backbone interact. energy: 1.476 local terms energy: -135.401638 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -25.784 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: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -204.145964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.145964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.145964 (E_RNA) where: Base-Base interactions energy: -68.063 where: short stacking energy: -67.396 Base-Backbone interact. energy: 0.148 local terms energy: -136.231025 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -781.028392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.028392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.028392 (E_RNA) where: Base-Base interactions energy: -535.289 where: short stacking energy: -236.513 Base-Backbone interact. energy: -0.715 local terms energy: -245.024153 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -767.842515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.842515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.842515 (E_RNA) where: Base-Base interactions energy: -537.915 where: short stacking energy: -228.001 Base-Backbone interact. energy: 1.205 local terms energy: -231.132655 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -66.098 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -704.617026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.617026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.617026 (E_RNA) where: Base-Base interactions energy: -471.428 where: short stacking energy: -211.161 Base-Backbone interact. energy: 2.075 local terms energy: -235.263522 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -67.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -691.691425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.691425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.691425 (E_RNA) where: Base-Base interactions energy: -462.734 where: short stacking energy: -202.614 Base-Backbone interact. energy: -0.435 local terms energy: -228.521809 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -30.877 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: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -629.477759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.477759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.477759 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -179.438 Base-Backbone interact. energy: -0.241 local terms energy: -215.557474 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -52.572 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -567.992552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.992552 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.592 local terms energy: -191.062980 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -400.545167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.545167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.545167 (E_RNA) where: Base-Base interactions energy: -236.255 where: short stacking energy: -119.201 Base-Backbone interact. energy: -1.342 local terms energy: -162.947728 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -274.809365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.809365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.809365 (E_RNA) where: Base-Base interactions energy: -128.156 where: short stacking energy: -82.149 Base-Backbone interact. energy: -2.853 local terms energy: -143.800142 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -219.843023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.843023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.843023 (E_RNA) where: Base-Base interactions energy: -82.210 where: short stacking energy: -66.368 Base-Backbone interact. energy: -0.653 local terms energy: -136.979977 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -203.758208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.758208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.758208 (E_RNA) where: Base-Base interactions energy: -71.525 where: short stacking energy: -65.391 Base-Backbone interact. energy: -1.242 local terms energy: -130.991309 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: 10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -786.738092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.738092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.738092 (E_RNA) where: Base-Base interactions energy: -542.993 where: short stacking energy: -231.890 Base-Backbone interact. energy: 0.138 local terms energy: -243.882681 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -70.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -757.938041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.938041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.938041 (E_RNA) where: Base-Base interactions energy: -530.926 where: short stacking energy: -232.486 Base-Backbone interact. energy: -0.850 local terms energy: -226.162286 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -706.708772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.708772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.708772 (E_RNA) where: Base-Base interactions energy: -466.263 where: short stacking energy: -232.133 Base-Backbone interact. energy: -0.479 local terms energy: -239.966648 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -697.099518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.099518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.099518 (E_RNA) where: Base-Base interactions energy: -472.236 where: short stacking energy: -207.533 Base-Backbone interact. energy: -0.999 local terms energy: -223.865001 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -665.879051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.879051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.879051 (E_RNA) where: Base-Base interactions energy: -454.001 where: short stacking energy: -214.096 Base-Backbone interact. energy: 0.768 local terms energy: -212.646297 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -62.803 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -569.790835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790835 (E_RNA) where: Base-Base interactions energy: -381.179 where: short stacking energy: -171.911 Base-Backbone interact. energy: 5.705 local terms energy: -194.317621 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -45.641 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: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -423.247792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.247792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.247792 (E_RNA) where: Base-Base interactions energy: -251.794 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.301 local terms energy: -171.152402 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -26.928 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: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -300.228742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.228742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.228742 (E_RNA) where: Base-Base interactions energy: -165.919 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.653 local terms energy: -133.656909 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -208.462208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.462208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.462208 (E_RNA) where: Base-Base interactions energy: -74.503 where: short stacking energy: -67.784 Base-Backbone interact. energy: -0.848 local terms energy: -133.110309 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -5.278 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -210.903208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.903208 (E_RNA) where: Base-Base interactions energy: -62.511 where: short stacking energy: -48.390 Base-Backbone interact. energy: -0.685 local terms energy: -147.706740 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -23.804 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -788.765175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.765175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.765175 (E_RNA) where: Base-Base interactions energy: -527.905 where: short stacking energy: -239.168 Base-Backbone interact. energy: -0.469 local terms energy: -260.391315 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -75.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -769.334580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.334580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.334580 (E_RNA) where: Base-Base interactions energy: -532.670 where: short stacking energy: -223.824 Base-Backbone interact. energy: -0.970 local terms energy: -235.694008 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -34.944 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -710.455149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.455149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.455149 (E_RNA) where: Base-Base interactions energy: -463.435 where: short stacking energy: -216.858 Base-Backbone interact. energy: -1.256 local terms energy: -245.764013 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -688.356542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.356542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.356542 (E_RNA) where: Base-Base interactions energy: -471.895 where: short stacking energy: -216.567 Base-Backbone interact. energy: -0.648 local terms energy: -215.813710 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -649.713072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.713072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.713072 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -195.650 Base-Backbone interact. energy: -0.254 local terms energy: -216.962334 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -56.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -578.154343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.154343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.154343 (E_RNA) where: Base-Base interactions energy: -388.076 where: short stacking energy: -189.992 Base-Backbone interact. energy: -0.125 local terms energy: -189.953265 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -421.214078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.214078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.214078 (E_RNA) where: Base-Base interactions energy: -252.122 where: short stacking energy: -127.298 Base-Backbone interact. energy: -1.223 local terms energy: -167.868207 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -299.860583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.860583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.860583 (E_RNA) where: Base-Base interactions energy: -142.457 where: short stacking energy: -94.561 Base-Backbone interact. energy: 8.256 local terms energy: -165.659922 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -261.897504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.897504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.897504 (E_RNA) where: Base-Base interactions energy: -136.531 where: short stacking energy: -82.811 Base-Backbone interact. energy: -0.886 local terms energy: -124.480585 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -213.920734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.920734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.920734 (E_RNA) where: Base-Base interactions energy: -85.678 where: short stacking energy: -70.715 Base-Backbone interact. energy: 0.994 local terms energy: -129.236949 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -781.025685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.025685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.025685 (E_RNA) where: Base-Base interactions energy: -537.913 where: short stacking energy: -247.530 Base-Backbone interact. energy: -0.105 local terms energy: -243.007732 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -720.408789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.408789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.408789 (E_RNA) where: Base-Base interactions energy: -484.298 where: short stacking energy: -223.287 Base-Backbone interact. energy: 0.073 local terms energy: -236.183825 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -757.700995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.700995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.700995 (E_RNA) where: Base-Base interactions energy: -514.434 where: short stacking energy: -216.629 Base-Backbone interact. energy: -0.334 local terms energy: -242.933477 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -65.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -693.560782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.560782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.560782 (E_RNA) where: Base-Base interactions energy: -453.309 where: short stacking energy: -220.845 Base-Backbone interact. energy: -1.304 local terms energy: -238.947689 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -667.026793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.026793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.026793 (E_RNA) where: Base-Base interactions energy: -451.512 where: short stacking energy: -204.623 Base-Backbone interact. energy: 3.519 local terms energy: -219.034220 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -63.426 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -558.922732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922732 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -166.180 Base-Backbone interact. energy: 0.638 local terms energy: -196.846763 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -420.891850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.891850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.891850 (E_RNA) where: Base-Base interactions energy: -252.044 where: short stacking energy: -127.912 Base-Backbone interact. energy: 3.812 local terms energy: -172.659936 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -17.816 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -272.496361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.496361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.496361 (E_RNA) where: Base-Base interactions energy: -125.670 where: short stacking energy: -84.053 Base-Backbone interact. energy: 6.433 local terms energy: -153.259266 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -340.742312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.742312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.742312 (E_RNA) where: Base-Base interactions energy: -181.553 where: short stacking energy: -91.672 Base-Backbone interact. energy: 1.545 local terms energy: -160.734871 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -216.911033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.911033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.911033 (E_RNA) where: Base-Base interactions energy: -93.994 where: short stacking energy: -58.802 Base-Backbone interact. energy: 0.472 local terms energy: -123.389965 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -761.778710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.778710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.778710 (E_RNA) where: Base-Base interactions energy: -514.932 where: short stacking energy: -241.391 Base-Backbone interact. energy: -0.802 local terms energy: -246.045060 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -704.671194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.671194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.671194 (E_RNA) where: Base-Base interactions energy: -468.839 where: short stacking energy: -234.582 Base-Backbone interact. energy: -0.356 local terms energy: -235.476627 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -739.219997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.219997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.219997 (E_RNA) where: Base-Base interactions energy: -497.018 where: short stacking energy: -211.141 Base-Backbone interact. energy: -0.382 local terms energy: -241.819644 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -64.802 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -706.617102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.617102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.617102 (E_RNA) where: Base-Base interactions energy: -476.302 where: short stacking energy: -209.322 Base-Backbone interact. energy: -1.370 local terms energy: -228.945000 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -673.270304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.270304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.270304 (E_RNA) where: Base-Base interactions energy: -449.088 where: short stacking energy: -206.788 Base-Backbone interact. energy: -0.777 local terms energy: -223.405311 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -549.925177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.925177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925177 (E_RNA) where: Base-Base interactions energy: -360.574 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.446 local terms energy: -188.904883 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -45.114 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: 364 Temperature: 1.200000 Total energy: -418.216141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.216141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.216141 (E_RNA) where: Base-Base interactions energy: -250.785 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.119 local terms energy: -167.311680 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -237.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.948620 (E_RNA) where: Base-Base interactions energy: -102.870 where: short stacking energy: -83.227 Base-Backbone interact. energy: 0.133 local terms energy: -135.211127 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -23.795 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -347.140934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.140934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.140934 (E_RNA) where: Base-Base interactions energy: -196.626 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.494 local terms energy: -150.021389 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -207.603735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.603735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.603735 (E_RNA) where: Base-Base interactions energy: -93.998 where: short stacking energy: -61.762 Base-Backbone interact. energy: -0.675 local terms energy: -112.930648 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 8.013 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: 365 Temperature: 0.900000 Total energy: -778.682427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.682427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.682427 (E_RNA) where: Base-Base interactions energy: -539.381 where: short stacking energy: -242.134 Base-Backbone interact. energy: -0.661 local terms energy: -238.639585 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -69.028 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: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -764.257057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.257057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.257057 (E_RNA) where: Base-Base interactions energy: -521.650 where: short stacking energy: -226.095 Base-Backbone interact. energy: -1.006 local terms energy: -241.600847 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -64.170 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -714.774528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.774528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.774528 (E_RNA) where: Base-Base interactions energy: -469.506 where: short stacking energy: -214.790 Base-Backbone interact. energy: 0.962 local terms energy: -246.229878 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -719.663613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.663613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.663613 (E_RNA) where: Base-Base interactions energy: -492.253 where: short stacking energy: -211.846 Base-Backbone interact. energy: -1.474 local terms energy: -225.937087 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -65.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -652.340361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.340361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.340361 (E_RNA) where: Base-Base interactions energy: -446.513 where: short stacking energy: -195.522 Base-Backbone interact. energy: 0.814 local terms energy: -206.641524 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -48.690 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -518.103951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.103951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103951 (E_RNA) where: Base-Base interactions energy: -314.856 where: short stacking energy: -154.448 Base-Backbone interact. energy: 0.256 local terms energy: -203.503563 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -421.799557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.799557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.799557 (E_RNA) where: Base-Base interactions energy: -264.000 where: short stacking energy: -130.513 Base-Backbone interact. energy: -2.437 local terms energy: -155.362589 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -27.720 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: 365 Temperature: 1.250000 Total energy: -331.602535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.602535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.602535 (E_RNA) where: Base-Base interactions energy: -200.940 where: short stacking energy: -123.768 Base-Backbone interact. energy: 0.315 local terms energy: -130.978194 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -223.880285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.880285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.880285 (E_RNA) where: Base-Base interactions energy: -85.904 where: short stacking energy: -69.978 Base-Backbone interact. energy: -0.375 local terms energy: -137.600888 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -206.353977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.353977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.353977 (E_RNA) where: Base-Base interactions energy: -68.858 where: short stacking energy: -57.142 Base-Backbone interact. energy: -0.575 local terms energy: -136.920834 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -784.481748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.481748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.481748 (E_RNA) where: Base-Base interactions energy: -543.845 where: short stacking energy: -230.088 Base-Backbone interact. energy: -1.311 local terms energy: -239.325727 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -69.058 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: 366 Temperature: 0.950000 Total energy: -757.634129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.634129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.634129 (E_RNA) where: Base-Base interactions energy: -517.801 where: short stacking energy: -220.495 Base-Backbone interact. energy: -1.932 local terms energy: -237.901798 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -66.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -712.919524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.919524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.919524 (E_RNA) where: Base-Base interactions energy: -466.343 where: short stacking energy: -203.418 Base-Backbone interact. energy: 0.105 local terms energy: -246.681495 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -650.335134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.335134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.335134 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -189.797 Base-Backbone interact. energy: 1.662 local terms energy: -217.568134 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -52.530 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -640.899430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.899430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.899430 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -188.327 Base-Backbone interact. energy: -0.479 local terms energy: -210.781410 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -554.723636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723636 (E_RNA) where: Base-Base interactions energy: -354.886 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.176 local terms energy: -199.662041 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -455.481476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.481476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.481476 (E_RNA) where: Base-Base interactions energy: -272.918 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.985 local terms energy: -181.578214 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -319.986274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.986274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.986274 (E_RNA) where: Base-Base interactions energy: -165.744 where: short stacking energy: -98.987 Base-Backbone interact. energy: -1.808 local terms energy: -152.434360 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -216.331333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.331333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.331333 (E_RNA) where: Base-Base interactions energy: -93.441 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.900 local terms energy: -121.990499 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -15.203 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -202.036521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.036521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.036521 (E_RNA) where: Base-Base interactions energy: -74.536 where: short stacking energy: -57.577 Base-Backbone interact. energy: 0.837 local terms energy: -128.338217 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -2.962 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -795.372899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.372899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.372899 (E_RNA) where: Base-Base interactions energy: -549.113 where: short stacking energy: -242.038 Base-Backbone interact. energy: -0.701 local terms energy: -245.558616 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -71.394 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -762.527758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.527758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.527758 (E_RNA) where: Base-Base interactions energy: -509.525 where: short stacking energy: -228.236 Base-Backbone interact. energy: -1.633 local terms energy: -251.369746 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -743.058404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.058404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.058404 (E_RNA) where: Base-Base interactions energy: -498.975 where: short stacking energy: -220.237 Base-Backbone interact. energy: 0.834 local terms energy: -244.917831 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -69.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -658.752135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.752135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.752135 (E_RNA) where: Base-Base interactions energy: -447.452 where: short stacking energy: -212.135 Base-Backbone interact. energy: -0.417 local terms energy: -210.883073 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -625.232630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.232630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.232630 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -183.747 Base-Backbone interact. energy: -1.187 local terms energy: -227.122981 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -564.420493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.420493 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -169.152 Base-Backbone interact. energy: 0.434 local terms energy: -194.557892 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -449.573936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.573936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.573936 (E_RNA) where: Base-Base interactions energy: -272.698 where: short stacking energy: -140.931 Base-Backbone interact. energy: 0.241 local terms energy: -177.117153 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -325.625928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.625928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.625928 (E_RNA) where: Base-Base interactions energy: -171.550 where: short stacking energy: -93.791 Base-Backbone interact. energy: 0.226 local terms energy: -154.301611 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -215.074311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.074311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.074311 (E_RNA) where: Base-Base interactions energy: -84.492 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.183 local terms energy: -130.399918 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -207.306275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.306275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.306275 (E_RNA) where: Base-Base interactions energy: -76.666 where: short stacking energy: -62.413 Base-Backbone interact. energy: -1.051 local terms energy: -129.589238 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: 6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -776.525265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.525265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.525265 (E_RNA) where: Base-Base interactions energy: -535.862 where: short stacking energy: -226.319 Base-Backbone interact. energy: -0.714 local terms energy: -239.949182 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -70.569 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -763.568321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.568321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.568321 (E_RNA) where: Base-Base interactions energy: -519.141 where: short stacking energy: -232.119 Base-Backbone interact. energy: -0.220 local terms energy: -244.207725 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -741.681239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.681239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.681239 (E_RNA) where: Base-Base interactions energy: -499.565 where: short stacking energy: -223.221 Base-Backbone interact. energy: 1.107 local terms energy: -243.223551 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -71.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -662.558939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.558939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.558939 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -189.547 Base-Backbone interact. energy: -0.334 local terms energy: -230.700501 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -59.627 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -641.001761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.001761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.001761 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -207.410 Base-Backbone interact. energy: -1.002 local terms energy: -205.170671 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -62.085 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -549.336092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.336092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.336092 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -188.258 Base-Backbone interact. energy: -0.808 local terms energy: -181.866694 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -467.918920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.918920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.918920 (E_RNA) where: Base-Base interactions energy: -292.802 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.518 local terms energy: -174.598176 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -368.879958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.879958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.879958 (E_RNA) where: Base-Base interactions energy: -221.003 where: short stacking energy: -123.656 Base-Backbone interact. energy: -0.720 local terms energy: -147.156354 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -225.213377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.213377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.213377 (E_RNA) where: Base-Base interactions energy: -95.061 where: short stacking energy: -63.359 Base-Backbone interact. energy: -1.273 local terms energy: -128.878852 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -202.101850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.101850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.101850 (E_RNA) where: Base-Base interactions energy: -71.692 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.728 local terms energy: -129.682048 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -794.287235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.287235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.287235 (E_RNA) where: Base-Base interactions energy: -547.086 where: short stacking energy: -234.534 Base-Backbone interact. energy: -1.234 local terms energy: -245.966452 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -73.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -747.997915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.997915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.997915 (E_RNA) where: Base-Base interactions energy: -504.495 where: short stacking energy: -224.100 Base-Backbone interact. energy: -1.554 local terms energy: -241.948911 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -762.918080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.918080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.918080 (E_RNA) where: Base-Base interactions energy: -521.521 where: short stacking energy: -239.492 Base-Backbone interact. energy: -0.576 local terms energy: -240.820443 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -33.647 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -658.186986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.186986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.186986 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -202.376 Base-Backbone interact. energy: -0.715 local terms energy: -215.910611 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -634.905059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.905059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.905059 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -177.501 Base-Backbone interact. energy: 1.031 local terms energy: -210.840306 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -52.471 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -528.634747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.634747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.634747 (E_RNA) where: Base-Base interactions energy: -339.755 where: short stacking energy: -167.671 Base-Backbone interact. energy: 1.318 local terms energy: -190.197488 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -440.500442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.500442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.500442 (E_RNA) where: Base-Base interactions energy: -276.989 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.450 local terms energy: -163.061246 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -346.820066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.820066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.820066 (E_RNA) where: Base-Base interactions energy: -180.222 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.403 local terms energy: -166.194953 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -13.412 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -229.752772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.752772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.752772 (E_RNA) where: Base-Base interactions energy: -91.614 where: short stacking energy: -89.743 Base-Backbone interact. energy: 0.549 local terms energy: -138.687775 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -6.218 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -207.382121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.382121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.382121 (E_RNA) where: Base-Base interactions energy: -85.858 where: short stacking energy: -75.625 Base-Backbone interact. energy: -1.013 local terms energy: -120.510814 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -19.212 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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -759.205539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.205539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.205539 (E_RNA) where: Base-Base interactions energy: -513.879 where: short stacking energy: -220.608 Base-Backbone interact. energy: -1.769 local terms energy: -243.557305 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -771.995302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.995302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.995302 (E_RNA) where: Base-Base interactions energy: -534.597 where: short stacking energy: -235.001 Base-Backbone interact. energy: -0.424 local terms energy: -236.973813 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -72.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -745.183703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.183703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.183703 (E_RNA) where: Base-Base interactions energy: -508.167 where: short stacking energy: -229.364 Base-Backbone interact. energy: -0.199 local terms energy: -236.817943 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -678.597819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.597819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.597819 (E_RNA) where: Base-Base interactions energy: -456.332 where: short stacking energy: -219.990 Base-Backbone interact. energy: -1.575 local terms energy: -220.690183 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -630.472412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.472412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.472412 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -172.784 Base-Backbone interact. energy: 0.065 local terms energy: -209.947584 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -43.672 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: 370 Temperature: 1.150000 Total energy: -518.202284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.202284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.202284 (E_RNA) where: Base-Base interactions energy: -324.579 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.242 local terms energy: -193.380557 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -457.953204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.953204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.953204 (E_RNA) where: Base-Base interactions energy: -284.764 where: short stacking energy: -148.943 Base-Backbone interact. energy: 2.060 local terms energy: -175.248905 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -31.838 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -319.087772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.087772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.087772 (E_RNA) where: Base-Base interactions energy: -177.030 where: short stacking energy: -99.166 Base-Backbone interact. energy: 1.450 local terms energy: -143.507320 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -218.438106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.438106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.438106 (E_RNA) where: Base-Base interactions energy: -74.084 where: short stacking energy: -62.596 Base-Backbone interact. energy: 2.863 local terms energy: -147.217622 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: 2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -197.146796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.146796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.146796 (E_RNA) where: Base-Base interactions energy: -69.518 where: short stacking energy: -61.747 Base-Backbone interact. energy: 0.930 local terms energy: -128.557856 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.330 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: 371 Temperature: 0.900000 Total energy: -761.647151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.647151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.647151 (E_RNA) where: Base-Base interactions energy: -510.289 where: short stacking energy: -225.387 Base-Backbone interact. energy: 0.147 local terms energy: -251.505564 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -753.554232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.554232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.554232 (E_RNA) where: Base-Base interactions energy: -499.698 where: short stacking energy: -229.782 Base-Backbone interact. energy: -0.545 local terms energy: -253.311978 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -67.374 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -747.090059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.090059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.090059 (E_RNA) where: Base-Base interactions energy: -503.948 where: short stacking energy: -224.795 Base-Backbone interact. energy: -0.845 local terms energy: -242.296801 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -673.774136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.774136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.774136 (E_RNA) where: Base-Base interactions energy: -456.723 where: short stacking energy: -220.220 Base-Backbone interact. energy: 1.776 local terms energy: -218.827245 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -67.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -628.034961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.034961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.034961 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -177.987 Base-Backbone interact. energy: -0.367 local terms energy: -213.852066 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -49.825 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: 371 Temperature: 1.150000 Total energy: -525.819256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.819256 (E_RNA) where: Base-Base interactions energy: -357.431 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.511 local terms energy: -167.877470 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -421.766388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.766388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.766388 (E_RNA) where: Base-Base interactions energy: -248.135 where: short stacking energy: -121.414 Base-Backbone interact. energy: -1.919 local terms energy: -171.711988 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -268.212083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.212083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212083 (E_RNA) where: Base-Base interactions energy: -126.739 where: short stacking energy: -74.767 Base-Backbone interact. energy: 0.805 local terms energy: -142.277774 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -251.983571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.983571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.983571 (E_RNA) where: Base-Base interactions energy: -114.553 where: short stacking energy: -85.649 Base-Backbone interact. energy: -2.035 local terms energy: -135.396234 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -198.266593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.266593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.266593 (E_RNA) where: Base-Base interactions energy: -59.382 where: short stacking energy: -58.124 Base-Backbone interact. energy: -0.329 local terms energy: -138.554854 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -25.355 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -766.384180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.384180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.384180 (E_RNA) where: Base-Base interactions energy: -526.517 where: short stacking energy: -231.873 Base-Backbone interact. energy: -0.712 local terms energy: -239.154845 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -67.256 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: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -750.186088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.186088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.186088 (E_RNA) where: Base-Base interactions energy: -515.418 where: short stacking energy: -241.574 Base-Backbone interact. energy: -1.163 local terms energy: -233.605065 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -67.433 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: 372 Temperature: 1.000000 Total energy: -752.555273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.555273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.555273 (E_RNA) where: Base-Base interactions energy: -506.826 where: short stacking energy: -226.770 Base-Backbone interact. energy: -0.179 local terms energy: -245.550255 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -645.977196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.977196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.977196 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -196.395 Base-Backbone interact. energy: -0.321 local terms energy: -227.241429 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -38.078 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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -648.127554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.127554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.127554 (E_RNA) where: Base-Base interactions energy: -437.008 where: short stacking energy: -204.791 Base-Backbone interact. energy: -0.401 local terms energy: -210.717845 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -541.513875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.513875 (E_RNA) where: Base-Base interactions energy: -361.641 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.630 local terms energy: -179.242615 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -403.588013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.588013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.588013 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -126.724 Base-Backbone interact. energy: 0.187 local terms energy: -155.432215 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -16.300 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: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -265.823718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.823718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.823718 (E_RNA) where: Base-Base interactions energy: -112.212 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.784 local terms energy: -152.828448 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -237.721798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.721798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.721798 (E_RNA) where: Base-Base interactions energy: -93.423 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.864 local terms energy: -143.435585 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: 2.979 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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -212.248438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.248438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.248438 (E_RNA) where: Base-Base interactions energy: -92.541 where: short stacking energy: -56.881 Base-Backbone interact. energy: 0.523 local terms energy: -120.231032 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: 3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -769.655801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.655801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.655801 (E_RNA) where: Base-Base interactions energy: -534.632 where: short stacking energy: -239.577 Base-Backbone interact. energy: -0.679 local terms energy: -234.344720 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -66.363 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: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -772.149172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.149172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.149172 (E_RNA) where: Base-Base interactions energy: -527.142 where: short stacking energy: -229.910 Base-Backbone interact. energy: 0.069 local terms energy: -245.076302 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -743.358863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.358863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.358863 (E_RNA) where: Base-Base interactions energy: -503.078 where: short stacking energy: -223.220 Base-Backbone interact. energy: -0.187 local terms energy: -240.094664 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -646.564181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.564181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.564181 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -184.239 Base-Backbone interact. energy: -0.983 local terms energy: -221.355315 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -51.031 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: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -669.890880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.890880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.890880 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -205.761 Base-Backbone interact. energy: -1.591 local terms energy: -230.882224 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -60.235 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -550.712749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712749 (E_RNA) where: Base-Base interactions energy: -348.031 where: short stacking energy: -179.481 Base-Backbone interact. energy: 0.276 local terms energy: -202.957749 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -440.022105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.022105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.022105 (E_RNA) where: Base-Base interactions energy: -269.299 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.722 local terms energy: -170.001544 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -251.287576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.287576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.287576 (E_RNA) where: Base-Base interactions energy: -107.327 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.085 local terms energy: -143.875373 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: 1.798 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -284.146323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.146323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.146323 (E_RNA) where: Base-Base interactions energy: -157.159 where: short stacking energy: -96.956 Base-Backbone interact. energy: -1.437 local terms energy: -125.549608 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -229.477700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.477700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.477700 (E_RNA) where: Base-Base interactions energy: -108.424 where: short stacking energy: -65.043 Base-Backbone interact. energy: -0.231 local terms energy: -120.822024 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -15.077 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: 374 Temperature: 0.900000 Total energy: -794.944362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.944362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.944362 (E_RNA) where: Base-Base interactions energy: -543.410 where: short stacking energy: -239.006 Base-Backbone interact. energy: -0.167 local terms energy: -251.367991 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -747.464435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.464435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.464435 (E_RNA) where: Base-Base interactions energy: -521.965 where: short stacking energy: -233.628 Base-Backbone interact. energy: -1.411 local terms energy: -224.088344 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -742.715710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.715710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.715710 (E_RNA) where: Base-Base interactions energy: -508.706 where: short stacking energy: -222.556 Base-Backbone interact. energy: -1.126 local terms energy: -232.883669 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -646.700618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.700618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.700618 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -179.900 Base-Backbone interact. energy: -0.799 local terms energy: -213.594773 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -641.667023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.667023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.667023 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -208.917 Base-Backbone interact. energy: -0.232 local terms energy: -201.900595 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -535.582694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.582694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.582694 (E_RNA) where: Base-Base interactions energy: -335.059 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.663 local terms energy: -199.859889 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -468.224648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.224648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.224648 (E_RNA) where: Base-Base interactions energy: -296.165 where: short stacking energy: -142.251 Base-Backbone interact. energy: 0.344 local terms energy: -172.404373 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -227.858047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.858047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.858047 (E_RNA) where: Base-Base interactions energy: -71.005 where: short stacking energy: -66.570 Base-Backbone interact. energy: -0.848 local terms energy: -156.005625 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -7.003 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -244.214711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.214711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.214711 (E_RNA) where: Base-Base interactions energy: -95.606 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.444 local terms energy: -148.164627 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -242.501274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.501274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.501274 (E_RNA) where: Base-Base interactions energy: -105.478 where: short stacking energy: -64.049 Base-Backbone interact. energy: -2.162 local terms energy: -134.861484 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.461 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -801.598026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.598026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.598026 (E_RNA) where: Base-Base interactions energy: -550.483 where: short stacking energy: -237.242 Base-Backbone interact. energy: -0.571 local terms energy: -250.544365 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -69.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -732.958439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.958439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.958439 (E_RNA) where: Base-Base interactions energy: -506.656 where: short stacking energy: -225.326 Base-Backbone interact. energy: -1.255 local terms energy: -225.047419 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -749.561767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.561767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.561767 (E_RNA) where: Base-Base interactions energy: -513.593 where: short stacking energy: -231.287 Base-Backbone interact. energy: -0.153 local terms energy: -235.815771 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -68.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -655.910305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.910305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.910305 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -201.212 Base-Backbone interact. energy: -0.781 local terms energy: -216.872128 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -599.147332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147332 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -194.873 Base-Backbone interact. energy: -1.518 local terms energy: -207.943409 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -557.925803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.925803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.925803 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -178.737 Base-Backbone interact. energy: -1.818 local terms energy: -187.189767 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -412.956226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.956226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.956226 (E_RNA) where: Base-Base interactions energy: -244.545 where: short stacking energy: -124.801 Base-Backbone interact. energy: 3.276 local terms energy: -171.687298 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -26.834 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -244.052197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.052197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.052197 (E_RNA) where: Base-Base interactions energy: -103.184 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.255 local terms energy: -140.613141 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -11.824 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: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -243.658222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.658222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.658222 (E_RNA) where: Base-Base interactions energy: -99.216 where: short stacking energy: -69.033 Base-Backbone interact. energy: 0.070 local terms energy: -144.512625 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -229.868178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868178 (E_RNA) where: Base-Base interactions energy: -103.452 where: short stacking energy: -64.140 Base-Backbone interact. energy: -1.265 local terms energy: -125.151478 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -787.153501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.153501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.153501 (E_RNA) where: Base-Base interactions energy: -539.006 where: short stacking energy: -226.776 Base-Backbone interact. energy: -0.868 local terms energy: -247.280114 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -766.306511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.306511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.306511 (E_RNA) where: Base-Base interactions energy: -521.203 where: short stacking energy: -224.695 Base-Backbone interact. energy: -0.985 local terms energy: -244.118404 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -65.548 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: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -739.428644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.428644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.428644 (E_RNA) where: Base-Base interactions energy: -508.220 where: short stacking energy: -232.822 Base-Backbone interact. energy: -1.215 local terms energy: -229.993669 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -67.465 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -643.728163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.728163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.728163 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -198.507 Base-Backbone interact. energy: -0.930 local terms energy: -201.074525 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -32.026 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -592.226642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.226642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226642 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -181.990 Base-Backbone interact. energy: 0.843 local terms energy: -209.671483 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -574.113684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.113684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113684 (E_RNA) where: Base-Base interactions energy: -374.329 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.199 local terms energy: -199.585897 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -50.501 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: 376 Temperature: 1.200000 Total energy: -366.059149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.059149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.059149 (E_RNA) where: Base-Base interactions energy: -202.881 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.397 local terms energy: -162.780330 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -257.891481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.891481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.891481 (E_RNA) where: Base-Base interactions energy: -123.066 where: short stacking energy: -111.143 Base-Backbone interact. energy: 2.349 local terms energy: -137.174504 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -263.111414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.111414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.111414 (E_RNA) where: Base-Base interactions energy: -127.220 where: short stacking energy: -91.167 Base-Backbone interact. energy: -0.169 local terms energy: -135.723125 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -248.783973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.783973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.783973 (E_RNA) where: Base-Base interactions energy: -110.724 where: short stacking energy: -70.761 Base-Backbone interact. energy: 2.581 local terms energy: -140.641348 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -7.123 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -790.966795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.966795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.966795 (E_RNA) where: Base-Base interactions energy: -543.378 where: short stacking energy: -240.566 Base-Backbone interact. energy: -0.369 local terms energy: -247.220024 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -69.803 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -744.686098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.686098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.686098 (E_RNA) where: Base-Base interactions energy: -511.272 where: short stacking energy: -220.395 Base-Backbone interact. energy: -0.721 local terms energy: -232.693560 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -67.627 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -730.774280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.774280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.774280 (E_RNA) where: Base-Base interactions energy: -508.935 where: short stacking energy: -227.768 Base-Backbone interact. energy: 1.218 local terms energy: -223.057207 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -61.794 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -673.538029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.538029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.538029 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -195.362 Base-Backbone interact. energy: 0.080 local terms energy: -232.674120 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -57.119 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: 377 Temperature: 1.100000 Total energy: -594.499088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499088 (E_RNA) where: Base-Base interactions energy: -371.445 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.687 local terms energy: -222.367649 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -563.066170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.066170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.066170 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -157.482 Base-Backbone interact. energy: 0.049 local terms energy: -201.973531 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -372.164313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.164313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.164313 (E_RNA) where: Base-Base interactions energy: -216.092 where: short stacking energy: -106.246 Base-Backbone interact. energy: -0.080 local terms energy: -155.992894 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -18.306 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -282.045277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.045277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.045277 (E_RNA) where: Base-Base interactions energy: -129.091 where: short stacking energy: -91.630 Base-Backbone interact. energy: -1.148 local terms energy: -151.805655 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -214.989691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.989691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.989691 (E_RNA) where: Base-Base interactions energy: -77.965 where: short stacking energy: -58.324 Base-Backbone interact. energy: -0.259 local terms energy: -136.765724 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -222.684810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.684810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.684810 (E_RNA) where: Base-Base interactions energy: -90.638 where: short stacking energy: -79.427 Base-Backbone interact. energy: -0.529 local terms energy: -131.518459 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -762.475892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.475892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.475892 (E_RNA) where: Base-Base interactions energy: -519.274 where: short stacking energy: -224.910 Base-Backbone interact. energy: -0.606 local terms energy: -242.595491 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -62.555 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -783.457948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.457948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.457948 (E_RNA) where: Base-Base interactions energy: -547.026 where: short stacking energy: -241.744 Base-Backbone interact. energy: 0.393 local terms energy: -236.825489 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -73.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -723.616389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.616389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.616389 (E_RNA) where: Base-Base interactions energy: -492.854 where: short stacking energy: -220.947 Base-Backbone interact. energy: -0.569 local terms energy: -230.193116 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -646.630996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.630996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.630996 (E_RNA) where: Base-Base interactions energy: -445.565 where: short stacking energy: -186.669 Base-Backbone interact. energy: -0.743 local terms energy: -200.322657 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -600.989490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989490 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -188.487 Base-Backbone interact. energy: -1.411 local terms energy: -215.309250 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -566.000472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.000472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000472 (E_RNA) where: Base-Base interactions energy: -359.876 where: short stacking energy: -171.819 Base-Backbone interact. energy: -1.721 local terms energy: -204.403318 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -385.546175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.546175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.546175 (E_RNA) where: Base-Base interactions energy: -226.372 where: short stacking energy: -129.074 Base-Backbone interact. energy: -1.034 local terms energy: -158.140321 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -21.685 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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -284.836698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.836698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.836698 (E_RNA) where: Base-Base interactions energy: -136.078 where: short stacking energy: -85.703 Base-Backbone interact. energy: -0.969 local terms energy: -147.789916 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -252.742804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.742804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.742804 (E_RNA) where: Base-Base interactions energy: -117.500 where: short stacking energy: -73.465 Base-Backbone interact. energy: -1.049 local terms energy: -134.194552 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: 2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -225.829517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.829517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.829517 (E_RNA) where: Base-Base interactions energy: -89.795 where: short stacking energy: -59.077 Base-Backbone interact. energy: -1.129 local terms energy: -134.905548 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: 4.898 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -769.183823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.183823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.183823 (E_RNA) where: Base-Base interactions energy: -525.098 where: short stacking energy: -222.706 Base-Backbone interact. energy: -0.738 local terms energy: -243.347360 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -767.102017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.102017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.102017 (E_RNA) where: Base-Base interactions energy: -538.438 where: short stacking energy: -225.728 Base-Backbone interact. energy: -0.410 local terms energy: -228.253688 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -741.343981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.343981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.343981 (E_RNA) where: Base-Base interactions energy: -505.114 where: short stacking energy: -221.122 Base-Backbone interact. energy: -0.830 local terms energy: -235.399398 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -605.153841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153841 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -175.875 Base-Backbone interact. energy: 0.839 local terms energy: -219.111147 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -655.485933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.485933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.485933 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -206.895 Base-Backbone interact. energy: -0.544 local terms energy: -212.668036 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -34.554 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: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -569.587945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587945 (E_RNA) where: Base-Base interactions energy: -373.585 where: short stacking energy: -179.156 Base-Backbone interact. energy: 0.270 local terms energy: -196.272910 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -408.520526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.520526 (E_RNA) where: Base-Base interactions energy: -231.518 where: short stacking energy: -133.352 Base-Backbone interact. energy: -0.690 local terms energy: -176.312550 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -22.561 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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -320.708952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.708952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.708952 (E_RNA) where: Base-Base interactions energy: -155.531 where: short stacking energy: -89.468 Base-Backbone interact. energy: -1.806 local terms energy: -163.372457 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -218.667088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.667088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.667088 (E_RNA) where: Base-Base interactions energy: -95.610 where: short stacking energy: -64.387 Base-Backbone interact. energy: 3.411 local terms energy: -126.467833 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -199.145818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.145818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.145818 (E_RNA) where: Base-Base interactions energy: -68.813 where: short stacking energy: -67.596 Base-Backbone interact. energy: -1.153 local terms energy: -129.179808 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: 5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -788.632198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.632198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.632198 (E_RNA) where: Base-Base interactions energy: -532.820 where: short stacking energy: -233.662 Base-Backbone interact. energy: 0.073 local terms energy: -255.885209 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -70.481 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -758.681161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.681161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.681161 (E_RNA) where: Base-Base interactions energy: -514.868 where: short stacking energy: -220.260 Base-Backbone interact. energy: -0.689 local terms energy: -243.124808 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -65.177 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -724.712878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.712878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.712878 (E_RNA) where: Base-Base interactions energy: -492.525 where: short stacking energy: -219.997 Base-Backbone interact. energy: 0.357 local terms energy: -232.545163 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -62.946 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: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -643.610086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.610086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.610086 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -202.270 Base-Backbone interact. energy: -0.751 local terms energy: -215.530804 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -55.455 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: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -631.272705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.272705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.272705 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -184.261 Base-Backbone interact. energy: 1.484 local terms energy: -207.089740 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -44.174 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: 380 Temperature: 1.150000 Total energy: -549.201363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.201363 (E_RNA) where: Base-Base interactions energy: -363.154 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.342 local terms energy: -185.705401 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -22.668 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: 380 Temperature: 1.200000 Total energy: -426.207104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.207104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.207104 (E_RNA) where: Base-Base interactions energy: -241.688 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.732 local terms energy: -183.787119 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -343.808592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.808592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.808592 (E_RNA) where: Base-Base interactions energy: -187.950 where: short stacking energy: -109.632 Base-Backbone interact. energy: -0.286 local terms energy: -155.572709 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -207.729801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.729801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.729801 (E_RNA) where: Base-Base interactions energy: -80.914 where: short stacking energy: -77.421 Base-Backbone interact. energy: 0.413 local terms energy: -127.228399 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -0.173 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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -220.664004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.664004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.664004 (E_RNA) where: Base-Base interactions energy: -94.014 where: short stacking energy: -60.707 Base-Backbone interact. energy: 0.407 local terms energy: -127.056729 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -0.965 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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -788.394093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.394093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.394093 (E_RNA) where: Base-Base interactions energy: -546.604 where: short stacking energy: -223.330 Base-Backbone interact. energy: -1.203 local terms energy: -240.586860 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -35.832 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -758.670786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.670786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.670786 (E_RNA) where: Base-Base interactions energy: -514.852 where: short stacking energy: -226.724 Base-Backbone interact. energy: 2.085 local terms energy: -245.903429 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -734.346650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.346650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.346650 (E_RNA) where: Base-Base interactions energy: -491.635 where: short stacking energy: -223.191 Base-Backbone interact. energy: -0.664 local terms energy: -242.047267 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -668.058122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.058122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.058122 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -206.150 Base-Backbone interact. energy: -0.215 local terms energy: -231.563358 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -58.180 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: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -618.929808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.929808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.929808 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -182.281 Base-Backbone interact. energy: 0.879 local terms energy: -218.215344 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -45.473 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -540.670178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.670178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.670178 (E_RNA) where: Base-Base interactions energy: -352.355 where: short stacking energy: -162.359 Base-Backbone interact. energy: 1.038 local terms energy: -189.353181 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -40.114 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: 381 Temperature: 1.200000 Total energy: -436.312458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.312458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.312458 (E_RNA) where: Base-Base interactions energy: -253.144 where: short stacking energy: -135.909 Base-Backbone interact. energy: -0.295 local terms energy: -182.873485 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -316.977843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.977843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.977843 (E_RNA) where: Base-Base interactions energy: -166.446 where: short stacking energy: -109.327 Base-Backbone interact. energy: 1.429 local terms energy: -151.961246 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -22.031 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: 381 Temperature: 1.300000 Total energy: -221.257250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.257250 (E_RNA) where: Base-Base interactions energy: -95.520 where: short stacking energy: -71.669 Base-Backbone interact. energy: -0.386 local terms energy: -125.351711 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -187.157058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.157058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.157058 (E_RNA) where: Base-Base interactions energy: -70.962 where: short stacking energy: -56.742 Base-Backbone interact. energy: -0.719 local terms energy: -115.475647 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: 13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -787.491563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.491563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.491563 (E_RNA) where: Base-Base interactions energy: -527.534 where: short stacking energy: -231.727 Base-Backbone interact. energy: -0.669 local terms energy: -259.288331 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -71.758 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: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -760.567289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.567289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.567289 (E_RNA) where: Base-Base interactions energy: -516.690 where: short stacking energy: -242.362 Base-Backbone interact. energy: -1.274 local terms energy: -242.603480 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -72.500 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -745.999059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.999059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.999059 (E_RNA) where: Base-Base interactions energy: -499.942 where: short stacking energy: -221.434 Base-Backbone interact. energy: -1.465 local terms energy: -244.592232 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -694.906475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.906475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.906475 (E_RNA) where: Base-Base interactions energy: -461.327 where: short stacking energy: -225.905 Base-Backbone interact. energy: -0.534 local terms energy: -233.045383 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -65.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -618.560955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.560955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.560955 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -180.290 Base-Backbone interact. energy: 2.760 local terms energy: -214.148968 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.698 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: 382 Temperature: 1.150000 Total energy: -550.362304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.362304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.362304 (E_RNA) where: Base-Base interactions energy: -362.868 where: short stacking energy: -167.274 Base-Backbone interact. energy: -1.222 local terms energy: -186.271944 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -38.825 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -485.099878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099878 (E_RNA) where: Base-Base interactions energy: -278.736 where: short stacking energy: -132.191 Base-Backbone interact. energy: -0.951 local terms energy: -205.412687 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -39.883 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -247.300149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.300149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.300149 (E_RNA) where: Base-Base interactions energy: -113.673 where: short stacking energy: -59.089 Base-Backbone interact. energy: -0.994 local terms energy: -132.632256 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -207.776627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.776627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.776627 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -57.271 Base-Backbone interact. energy: -0.734 local terms energy: -140.570148 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -206.350674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.350674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.350674 (E_RNA) where: Base-Base interactions energy: -74.491 where: short stacking energy: -37.771 Base-Backbone interact. energy: 1.855 local terms energy: -133.714392 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: 6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -776.539008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.539008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.539008 (E_RNA) where: Base-Base interactions energy: -534.384 where: short stacking energy: -229.258 Base-Backbone interact. energy: -0.670 local terms energy: -241.485176 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -70.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -747.596700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.596700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.596700 (E_RNA) where: Base-Base interactions energy: -505.033 where: short stacking energy: -226.838 Base-Backbone interact. energy: -0.581 local terms energy: -241.982545 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -739.771790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.771790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.771790 (E_RNA) where: Base-Base interactions energy: -512.667 where: short stacking energy: -229.154 Base-Backbone interact. energy: -0.494 local terms energy: -226.611202 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -69.929 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -686.998387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.998387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.998387 (E_RNA) where: Base-Base interactions energy: -452.258 where: short stacking energy: -214.042 Base-Backbone interact. energy: 0.020 local terms energy: -234.760109 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -655.770391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.770391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.770391 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -190.102 Base-Backbone interact. energy: 0.185 local terms energy: -223.229712 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -556.901155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.901155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901155 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -187.281 Base-Backbone interact. energy: -0.059 local terms energy: -184.202619 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -494.025419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.025419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.025419 (E_RNA) where: Base-Base interactions energy: -317.420 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.589 local terms energy: -176.016273 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -273.184178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.184178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.184178 (E_RNA) where: Base-Base interactions energy: -123.793 where: short stacking energy: -96.819 Base-Backbone interact. energy: -1.223 local terms energy: -148.168142 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -268.684505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.684505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.684505 (E_RNA) where: Base-Base interactions energy: -132.413 where: short stacking energy: -83.732 Base-Backbone interact. energy: 0.371 local terms energy: -136.642580 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: 1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -205.271285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.271285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.271285 (E_RNA) where: Base-Base interactions energy: -78.137 where: short stacking energy: -69.171 Base-Backbone interact. energy: 5.154 local terms energy: -132.288793 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -760.560369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.560369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.560369 (E_RNA) where: Base-Base interactions energy: -505.022 where: short stacking energy: -222.900 Base-Backbone interact. energy: -0.456 local terms energy: -255.082769 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -36.957 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: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -762.357359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.357359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.357359 (E_RNA) where: Base-Base interactions energy: -519.800 where: short stacking energy: -222.685 Base-Backbone interact. energy: -0.339 local terms energy: -242.219079 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -746.720603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.720603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.720603 (E_RNA) where: Base-Base interactions energy: -498.282 where: short stacking energy: -217.375 Base-Backbone interact. energy: 1.371 local terms energy: -249.809254 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -678.323522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.323522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.323522 (E_RNA) where: Base-Base interactions energy: -452.237 where: short stacking energy: -224.546 Base-Backbone interact. energy: -1.531 local terms energy: -224.555895 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -36.868 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -655.925293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.925293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.925293 (E_RNA) where: Base-Base interactions energy: -450.196 where: short stacking energy: -196.852 Base-Backbone interact. energy: -0.034 local terms energy: -205.694690 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -561.724723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.724723 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.322 local terms energy: -186.174059 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -492.007137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.007137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.007137 (E_RNA) where: Base-Base interactions energy: -307.779 where: short stacking energy: -132.374 Base-Backbone interact. energy: -1.410 local terms energy: -182.818762 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -261.291495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.291495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.291495 (E_RNA) where: Base-Base interactions energy: -109.518 where: short stacking energy: -71.089 Base-Backbone interact. energy: -1.420 local terms energy: -150.353383 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -265.307994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.307994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.307994 (E_RNA) where: Base-Base interactions energy: -140.559 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.458 local terms energy: -124.291481 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -260.575850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.575850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.575850 (E_RNA) where: Base-Base interactions energy: -122.787 where: short stacking energy: -71.991 Base-Backbone interact. energy: 1.090 local terms energy: -138.878673 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -21.325 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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -762.827181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.827181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.827181 (E_RNA) where: Base-Base interactions energy: -525.808 where: short stacking energy: -236.804 Base-Backbone interact. energy: -0.270 local terms energy: -236.748785 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -70.732 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -776.186004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.186004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.186004 (E_RNA) where: Base-Base interactions energy: -530.102 where: short stacking energy: -238.410 Base-Backbone interact. energy: -1.317 local terms energy: -244.767364 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -69.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -744.247846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.247846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.247846 (E_RNA) where: Base-Base interactions energy: -497.437 where: short stacking energy: -218.690 Base-Backbone interact. energy: -0.635 local terms energy: -246.175239 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -62.880 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: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -668.068708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.068708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.068708 (E_RNA) where: Base-Base interactions energy: -452.153 where: short stacking energy: -192.210 Base-Backbone interact. energy: -0.425 local terms energy: -215.490906 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -643.694374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.694374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.694374 (E_RNA) where: Base-Base interactions energy: -424.394 where: short stacking energy: -190.825 Base-Backbone interact. energy: -1.507 local terms energy: -217.793747 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -560.874254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.874254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.874254 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.699 local terms energy: -195.965067 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -469.557811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.557811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.557811 (E_RNA) where: Base-Base interactions energy: -286.747 where: short stacking energy: -132.848 Base-Backbone interact. energy: -0.557 local terms energy: -182.254487 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -263.688375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.688375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.688375 (E_RNA) where: Base-Base interactions energy: -129.509 where: short stacking energy: -82.677 Base-Backbone interact. energy: 1.906 local terms energy: -136.084984 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -344.341511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.341511 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -95.580 Base-Backbone interact. energy: 5.175 local terms energy: -154.324573 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -256.779003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.779003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.779003 (E_RNA) where: Base-Base interactions energy: -139.514 where: short stacking energy: -71.217 Base-Backbone interact. energy: -0.368 local terms energy: -116.897134 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: 2.351 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: 386 Temperature: 0.900000 Total energy: -784.938106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.938106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.938106 (E_RNA) where: Base-Base interactions energy: -526.510 where: short stacking energy: -239.331 Base-Backbone interact. energy: -0.828 local terms energy: -257.600334 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -752.877494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.877494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.877494 (E_RNA) where: Base-Base interactions energy: -510.588 where: short stacking energy: -230.292 Base-Backbone interact. energy: 0.951 local terms energy: -243.240016 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -73.147 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: 386 Temperature: 1.000000 Total energy: -742.314817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.314817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.314817 (E_RNA) where: Base-Base interactions energy: -508.236 where: short stacking energy: -219.199 Base-Backbone interact. energy: -1.159 local terms energy: -232.919628 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -66.241 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -667.156669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.156669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.156669 (E_RNA) where: Base-Base interactions energy: -439.360 where: short stacking energy: -190.823 Base-Backbone interact. energy: -0.473 local terms energy: -227.324367 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -664.280682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.280682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.280682 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -189.062 Base-Backbone interact. energy: -0.239 local terms energy: -237.369805 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -49.660 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -547.924377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.924377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.924377 (E_RNA) where: Base-Base interactions energy: -359.358 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.317 local terms energy: -188.249130 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -42.274 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -478.031372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.031372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.031372 (E_RNA) where: Base-Base interactions energy: -296.794 where: short stacking energy: -143.993 Base-Backbone interact. energy: 0.676 local terms energy: -181.912826 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -250.530403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.530403 (E_RNA) where: Base-Base interactions energy: -112.169 where: short stacking energy: -71.865 Base-Backbone interact. energy: -0.649 local terms energy: -137.712673 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -0.452 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -332.257075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.257075 (E_RNA) where: Base-Base interactions energy: -197.826 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.748 local terms energy: -133.683184 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -294.491361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.491361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.491361 (E_RNA) where: Base-Base interactions energy: -149.975 where: short stacking energy: -76.807 Base-Backbone interact. energy: 0.598 local terms energy: -145.113859 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -27.045 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -778.874508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.874508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.874508 (E_RNA) where: Base-Base interactions energy: -534.167 where: short stacking energy: -242.293 Base-Backbone interact. energy: -0.167 local terms energy: -244.540933 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -73.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -771.722057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.722057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.722057 (E_RNA) where: Base-Base interactions energy: -514.891 where: short stacking energy: -238.270 Base-Backbone interact. energy: -0.850 local terms energy: -255.980912 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -740.661642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.661642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.661642 (E_RNA) where: Base-Base interactions energy: -506.511 where: short stacking energy: -217.160 Base-Backbone interact. energy: -0.140 local terms energy: -234.010375 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -700.650972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.650972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.650972 (E_RNA) where: Base-Base interactions energy: -462.703 where: short stacking energy: -216.463 Base-Backbone interact. energy: -1.063 local terms energy: -236.884560 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -64.519 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -658.496944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.496944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.496944 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -192.195 Base-Backbone interact. energy: 0.865 local terms energy: -221.318848 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -64.456 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -529.691514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.691514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.691514 (E_RNA) where: Base-Base interactions energy: -338.969 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.239 local terms energy: -190.484173 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -39.014 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: 387 Temperature: 1.200000 Total energy: -443.164415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.164415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.164415 (E_RNA) where: Base-Base interactions energy: -277.980 where: short stacking energy: -140.723 Base-Backbone interact. energy: -1.008 local terms energy: -164.177279 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -37.009 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -340.158929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.158929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.158929 (E_RNA) where: Base-Base interactions energy: -181.997 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.769 local terms energy: -157.393638 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -234.554808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.554808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.554808 (E_RNA) where: Base-Base interactions energy: -107.453 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.595 local terms energy: -126.507146 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -24.220 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -190.146738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.146738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.146738 (E_RNA) where: Base-Base interactions energy: -68.536 where: short stacking energy: -66.634 Base-Backbone interact. energy: 0.138 local terms energy: -121.748378 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: 4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -780.551610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.551610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.551610 (E_RNA) where: Base-Base interactions energy: -532.126 where: short stacking energy: -249.785 Base-Backbone interact. energy: 1.385 local terms energy: -249.810611 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -72.569 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -783.350785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.350785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.350785 (E_RNA) where: Base-Base interactions energy: -534.096 where: short stacking energy: -238.806 Base-Backbone interact. energy: -0.848 local terms energy: -248.407577 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -726.577757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.577757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.577757 (E_RNA) where: Base-Base interactions energy: -496.881 where: short stacking energy: -221.907 Base-Backbone interact. energy: -0.987 local terms energy: -228.709538 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -677.329031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.329031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.329031 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -222.207 Base-Backbone interact. energy: -1.390 local terms energy: -241.314243 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -67.164 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -660.473458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.473458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.473458 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -203.620 Base-Backbone interact. energy: -0.980 local terms energy: -214.833012 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -563.794623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.794623 (E_RNA) where: Base-Base interactions energy: -354.191 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.562 local terms energy: -209.041098 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -514.777108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.777108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.777108 (E_RNA) where: Base-Base interactions energy: -324.616 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.891 local terms energy: -189.270444 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -36.809 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -358.822353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.822353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.822353 (E_RNA) where: Base-Base interactions energy: -194.722 where: short stacking energy: -96.847 Base-Backbone interact. energy: -1.560 local terms energy: -162.540385 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -208.650811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.650811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.650811 (E_RNA) where: Base-Base interactions energy: -80.533 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.538 local terms energy: -127.580034 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: 6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -213.792215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.792215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.792215 (E_RNA) where: Base-Base interactions energy: -94.977 where: short stacking energy: -59.600 Base-Backbone interact. energy: 2.299 local terms energy: -121.113553 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: 3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -775.931691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.931691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.931691 (E_RNA) where: Base-Base interactions energy: -522.604 where: short stacking energy: -247.243 Base-Backbone interact. energy: -0.022 local terms energy: -253.306270 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -785.229949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.229949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.229949 (E_RNA) where: Base-Base interactions energy: -537.591 where: short stacking energy: -246.546 Base-Backbone interact. energy: -0.353 local terms energy: -247.285695 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -77.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -699.827656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.827656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.827656 (E_RNA) where: Base-Base interactions energy: -464.741 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.925 local terms energy: -234.161172 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -674.876400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.876400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.876400 (E_RNA) where: Base-Base interactions energy: -450.456 where: short stacking energy: -202.503 Base-Backbone interact. energy: 0.799 local terms energy: -225.219555 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -632.913386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.913386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.913386 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -180.548 Base-Backbone interact. energy: -0.955 local terms energy: -203.979851 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -569.835515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.835515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.835515 (E_RNA) where: Base-Base interactions energy: -371.947 where: short stacking energy: -176.085 Base-Backbone interact. energy: 1.531 local terms energy: -199.418871 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -513.558973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.558973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.558973 (E_RNA) where: Base-Base interactions energy: -360.137 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.845 local terms energy: -152.577434 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -375.289342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.289342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.289342 (E_RNA) where: Base-Base interactions energy: -236.864 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.505 local terms energy: -137.919570 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -232.653906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.653906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.653906 (E_RNA) where: Base-Base interactions energy: -113.141 where: short stacking energy: -73.563 Base-Backbone interact. energy: 1.135 local terms energy: -120.647930 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -16.815 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -223.916696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.916696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.916696 (E_RNA) where: Base-Base interactions energy: -89.309 where: short stacking energy: -70.571 Base-Backbone interact. energy: -0.688 local terms energy: -133.919693 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -16.373 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -789.627109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.627109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.627109 (E_RNA) where: Base-Base interactions energy: -532.449 where: short stacking energy: -240.015 Base-Backbone interact. energy: -0.790 local terms energy: -256.387241 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -765.858977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.858977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.858977 (E_RNA) where: Base-Base interactions energy: -518.223 where: short stacking energy: -222.974 Base-Backbone interact. energy: -1.485 local terms energy: -246.150623 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -72.360 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -731.573277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.573277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.573277 (E_RNA) where: Base-Base interactions energy: -490.688 where: short stacking energy: -204.430 Base-Backbone interact. energy: -0.952 local terms energy: -239.933095 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -683.020236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.020236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.020236 (E_RNA) where: Base-Base interactions energy: -455.998 where: short stacking energy: -207.706 Base-Backbone interact. energy: -1.629 local terms energy: -225.393277 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -33.118 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -648.637070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.637070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.637070 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -196.120 Base-Backbone interact. energy: -0.313 local terms energy: -214.819642 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -588.202966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202966 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -194.219 Base-Backbone interact. energy: 0.003 local terms energy: -215.893919 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -476.983726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.983726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.983726 (E_RNA) where: Base-Base interactions energy: -301.460 where: short stacking energy: -129.430 Base-Backbone interact. energy: -1.233 local terms energy: -174.290478 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -24.309 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -349.599115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.599115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599115 (E_RNA) where: Base-Base interactions energy: -205.430 where: short stacking energy: -111.266 Base-Backbone interact. energy: -1.103 local terms energy: -143.065670 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -255.707501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.707501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.707501 (E_RNA) where: Base-Base interactions energy: -109.281 where: short stacking energy: -83.772 Base-Backbone interact. energy: -2.416 local terms energy: -144.011008 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -222.313668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.313668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.313668 (E_RNA) where: Base-Base interactions energy: -99.872 where: short stacking energy: -69.447 Base-Backbone interact. energy: 1.889 local terms energy: -124.330778 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: 2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -786.054376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.054376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.054376 (E_RNA) where: Base-Base interactions energy: -538.867 where: short stacking energy: -232.944 Base-Backbone interact. energy: -0.509 local terms energy: -246.678875 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -754.353735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.353735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.353735 (E_RNA) where: Base-Base interactions energy: -507.555 where: short stacking energy: -213.112 Base-Backbone interact. energy: -0.746 local terms energy: -246.052516 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -33.394 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: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -751.192928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.192928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.192928 (E_RNA) where: Base-Base interactions energy: -523.001 where: short stacking energy: -243.107 Base-Backbone interact. energy: 0.622 local terms energy: -228.814033 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -26.269 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: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -678.309052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.309052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.309052 (E_RNA) where: Base-Base interactions energy: -452.560 where: short stacking energy: -214.654 Base-Backbone interact. energy: 2.449 local terms energy: -228.197636 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -616.485972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.485972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.485972 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.739 local terms energy: -207.069741 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -585.603524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.603524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603524 (E_RNA) where: Base-Base interactions energy: -385.334 where: short stacking energy: -184.366 Base-Backbone interact. energy: -1.002 local terms energy: -199.267357 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -463.617207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.617207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.617207 (E_RNA) where: Base-Base interactions energy: -301.405 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.787 local terms energy: -161.424495 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -365.718584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.718584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.718584 (E_RNA) where: Base-Base interactions energy: -216.806 where: short stacking energy: -107.297 Base-Backbone interact. energy: -0.417 local terms energy: -148.495105 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -25.070 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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -263.392723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.392723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.392723 (E_RNA) where: Base-Base interactions energy: -130.393 where: short stacking energy: -77.894 Base-Backbone interact. energy: 0.318 local terms energy: -133.317540 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -236.838267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.838267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.838267 (E_RNA) where: Base-Base interactions energy: -106.893 where: short stacking energy: -70.344 Base-Backbone interact. energy: -0.134 local terms energy: -129.810912 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -14.768 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: 392 Temperature: 0.900000 Total energy: -785.303199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.303199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.303199 (E_RNA) where: Base-Base interactions energy: -530.938 where: short stacking energy: -237.264 Base-Backbone interact. energy: -0.011 local terms energy: -254.354256 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -743.623677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.623677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.623677 (E_RNA) where: Base-Base interactions energy: -495.441 where: short stacking energy: -223.399 Base-Backbone interact. energy: -0.696 local terms energy: -247.487294 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -67.978 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -730.690908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.690908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.690908 (E_RNA) where: Base-Base interactions energy: -495.637 where: short stacking energy: -233.599 Base-Backbone interact. energy: -0.413 local terms energy: -234.641167 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -36.318 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -677.349322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.349322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.349322 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -204.542 Base-Backbone interact. energy: -0.075 local terms energy: -232.466690 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -622.678095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.678095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.678095 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -185.297 Base-Backbone interact. energy: -0.139 local terms energy: -207.591265 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -560.372637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.372637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372637 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.522 local terms energy: -186.459835 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -37.409 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -424.178172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.178172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.178172 (E_RNA) where: Base-Base interactions energy: -255.422 where: short stacking energy: -128.198 Base-Backbone interact. energy: 5.177 local terms energy: -173.933268 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -27.897 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -397.946240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.946240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.946240 (E_RNA) where: Base-Base interactions energy: -236.029 where: short stacking energy: -134.479 Base-Backbone interact. energy: 0.373 local terms energy: -162.289531 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -235.131627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.131627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.131627 (E_RNA) where: Base-Base interactions energy: -111.943 where: short stacking energy: -68.130 Base-Backbone interact. energy: 0.364 local terms energy: -123.553147 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.235 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -212.679031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.679031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.679031 (E_RNA) where: Base-Base interactions energy: -92.122 where: short stacking energy: -86.310 Base-Backbone interact. energy: 2.635 local terms energy: -123.192852 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -784.087731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.087731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.087731 (E_RNA) where: Base-Base interactions energy: -519.556 where: short stacking energy: -236.019 Base-Backbone interact. energy: -0.743 local terms energy: -263.789286 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -80.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -762.096371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.096371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.096371 (E_RNA) where: Base-Base interactions energy: -522.126 where: short stacking energy: -234.400 Base-Backbone interact. energy: -0.639 local terms energy: -239.331150 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -711.667722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.667722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.667722 (E_RNA) where: Base-Base interactions energy: -473.119 where: short stacking energy: -216.794 Base-Backbone interact. energy: -2.655 local terms energy: -235.893149 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -664.719043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.719043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.719043 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -194.731 Base-Backbone interact. energy: -2.090 local terms energy: -214.611462 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -622.643563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.643563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.643563 (E_RNA) where: Base-Base interactions energy: -403.703 where: short stacking energy: -180.357 Base-Backbone interact. energy: -1.309 local terms energy: -217.631529 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -56.759 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: 393 Temperature: 1.150000 Total energy: -563.790375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790375 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -163.156 Base-Backbone interact. energy: 0.773 local terms energy: -193.132464 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -390.615636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.615636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.615636 (E_RNA) where: Base-Base interactions energy: -224.439 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.527 local terms energy: -165.650435 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -417.837093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.837093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.837093 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -114.138 Base-Backbone interact. energy: -1.680 local terms energy: -156.565190 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -22.154 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -225.322008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.322008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.322008 (E_RNA) where: Base-Base interactions energy: -75.842 where: short stacking energy: -62.674 Base-Backbone interact. energy: 0.322 local terms energy: -149.802599 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -209.932697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.932697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.932697 (E_RNA) where: Base-Base interactions energy: -59.208 where: short stacking energy: -54.781 Base-Backbone interact. energy: -1.183 local terms energy: -149.541143 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -22.874 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: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -795.811040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.811040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.811040 (E_RNA) where: Base-Base interactions energy: -538.899 where: short stacking energy: -245.887 Base-Backbone interact. energy: 0.802 local terms energy: -257.713979 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -738.301943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.301943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.301943 (E_RNA) where: Base-Base interactions energy: -510.177 where: short stacking energy: -220.901 Base-Backbone interact. energy: 1.400 local terms energy: -229.524360 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -687.581075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.581075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.581075 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -213.575 Base-Backbone interact. energy: -1.008 local terms energy: -241.388508 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -66.528 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -721.719750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.719750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.719750 (E_RNA) where: Base-Base interactions energy: -483.422 where: short stacking energy: -216.034 Base-Backbone interact. energy: -0.391 local terms energy: -237.906626 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -65.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -627.566134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.566134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.566134 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -189.272 Base-Backbone interact. energy: -0.513 local terms energy: -219.297541 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -62.869 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -596.870821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.870821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870821 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -178.545 Base-Backbone interact. energy: -1.004 local terms energy: -200.172608 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -418.935821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.935821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.935821 (E_RNA) where: Base-Base interactions energy: -236.598 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.429 local terms energy: -181.908505 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -382.622254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.622254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.622254 (E_RNA) where: Base-Base interactions energy: -211.065 where: short stacking energy: -119.008 Base-Backbone interact. energy: -0.684 local terms energy: -170.873967 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -286.039720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.039720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.039720 (E_RNA) where: Base-Base interactions energy: -126.630 where: short stacking energy: -84.814 Base-Backbone interact. energy: -0.651 local terms energy: -158.758332 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -205.036176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.036176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.036176 (E_RNA) where: Base-Base interactions energy: -88.601 where: short stacking energy: -71.282 Base-Backbone interact. energy: -1.126 local terms energy: -115.309074 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -18.864 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -791.385542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.385542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.385542 (E_RNA) where: Base-Base interactions energy: -554.795 where: short stacking energy: -246.280 Base-Backbone interact. energy: -0.021 local terms energy: -236.570349 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -745.015967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.015967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.015967 (E_RNA) where: Base-Base interactions energy: -509.045 where: short stacking energy: -237.337 Base-Backbone interact. energy: -1.167 local terms energy: -234.804424 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -687.047371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.047371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.047371 (E_RNA) where: Base-Base interactions energy: -451.037 where: short stacking energy: -232.266 Base-Backbone interact. energy: -1.041 local terms energy: -234.968958 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -65.874 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -693.312307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.312307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.312307 (E_RNA) where: Base-Base interactions energy: -465.086 where: short stacking energy: -210.647 Base-Backbone interact. energy: -1.148 local terms energy: -227.077524 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -637.225599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.225599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.225599 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -194.134 Base-Backbone interact. energy: -0.397 local terms energy: -205.512546 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -570.008548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008548 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.991 local terms energy: -201.522063 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -43.271 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -413.980363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.980363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.980363 (E_RNA) where: Base-Base interactions energy: -258.500 where: short stacking energy: -132.120 Base-Backbone interact. energy: 0.052 local terms energy: -155.532151 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -379.338579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.338579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.338579 (E_RNA) where: Base-Base interactions energy: -203.211 where: short stacking energy: -99.995 Base-Backbone interact. energy: 0.776 local terms energy: -176.903255 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -270.067906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.067906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.067906 (E_RNA) where: Base-Base interactions energy: -117.286 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.430 local terms energy: -152.351731 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.956 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: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -216.780799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.780799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.780799 (E_RNA) where: Base-Base interactions energy: -89.670 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.172 local terms energy: -126.938309 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -810.264270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.264270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.264270 (E_RNA) where: Base-Base interactions energy: -557.389 where: short stacking energy: -247.033 Base-Backbone interact. energy: -0.029 local terms energy: -252.846276 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -76.361 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -745.884508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.884508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.884508 (E_RNA) where: Base-Base interactions energy: -502.165 where: short stacking energy: -225.452 Base-Backbone interact. energy: -0.847 local terms energy: -242.873058 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -29.724 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: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -695.226705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.226705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.226705 (E_RNA) where: Base-Base interactions energy: -450.676 where: short stacking energy: -222.241 Base-Backbone interact. energy: -1.306 local terms energy: -243.244922 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -62.914 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -694.603777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.603777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.603777 (E_RNA) where: Base-Base interactions energy: -465.792 where: short stacking energy: -212.536 Base-Backbone interact. energy: 0.099 local terms energy: -228.911128 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -629.347153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.347153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.347153 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -190.706 Base-Backbone interact. energy: -1.637 local terms energy: -214.659516 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -54.472 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -546.962036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.962036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962036 (E_RNA) where: Base-Base interactions energy: -364.075 where: short stacking energy: -180.639 Base-Backbone interact. energy: -1.280 local terms energy: -181.607080 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -37.234 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -391.205354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.205354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.205354 (E_RNA) where: Base-Base interactions energy: -233.592 where: short stacking energy: -123.795 Base-Backbone interact. energy: -1.262 local terms energy: -156.351375 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -397.356717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.356717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.356717 (E_RNA) where: Base-Base interactions energy: -232.693 where: short stacking energy: -114.035 Base-Backbone interact. energy: -0.825 local terms energy: -163.838557 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -30.972 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -284.137740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.137740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.137740 (E_RNA) where: Base-Base interactions energy: -146.048 where: short stacking energy: -76.770 Base-Backbone interact. energy: 0.730 local terms energy: -138.819717 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -195.662375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.662375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.662375 (E_RNA) where: Base-Base interactions energy: -58.732 where: short stacking energy: -57.640 Base-Backbone interact. energy: 2.937 local terms energy: -139.867357 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: 0.576 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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -803.953756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.953756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.953756 (E_RNA) where: Base-Base interactions energy: -544.566 where: short stacking energy: -235.588 Base-Backbone interact. energy: -0.502 local terms energy: -258.884971 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -735.238249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.238249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.238249 (E_RNA) where: Base-Base interactions energy: -496.244 where: short stacking energy: -229.495 Base-Backbone interact. energy: -0.207 local terms energy: -238.787187 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -696.112304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.112304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.112304 (E_RNA) where: Base-Base interactions energy: -462.742 where: short stacking energy: -228.399 Base-Backbone interact. energy: -0.578 local terms energy: -232.792695 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -69.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -709.590972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.590972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.590972 (E_RNA) where: Base-Base interactions energy: -473.715 where: short stacking energy: -208.932 Base-Backbone interact. energy: 0.482 local terms energy: -236.357378 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -668.395438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.395438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.395438 (E_RNA) where: Base-Base interactions energy: -461.582 where: short stacking energy: -194.824 Base-Backbone interact. energy: -0.668 local terms energy: -206.145959 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -557.416304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416304 (E_RNA) where: Base-Base interactions energy: -356.944 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.211 local terms energy: -200.260792 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -44.269 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: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -416.986211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.986211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.986211 (E_RNA) where: Base-Base interactions energy: -250.651 where: short stacking energy: -137.174 Base-Backbone interact. energy: 0.318 local terms energy: -166.653282 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -27.600 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -443.279429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.279429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.279429 (E_RNA) where: Base-Base interactions energy: -278.442 where: short stacking energy: -139.346 Base-Backbone interact. energy: -1.286 local terms energy: -163.551927 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -315.757827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.757827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.757827 (E_RNA) where: Base-Base interactions energy: -165.687 where: short stacking energy: -93.054 Base-Backbone interact. energy: 0.050 local terms energy: -150.120564 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -215.592525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.592525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.592525 (E_RNA) where: Base-Base interactions energy: -89.140 where: short stacking energy: -62.123 Base-Backbone interact. energy: 0.520 local terms energy: -126.972402 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: 7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -749.728032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.728032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.728032 (E_RNA) where: Base-Base interactions energy: -501.683 where: short stacking energy: -231.988 Base-Backbone interact. energy: 0.355 local terms energy: -248.399824 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -778.589043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.589043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.589043 (E_RNA) where: Base-Base interactions energy: -535.661 where: short stacking energy: -237.520 Base-Backbone interact. energy: -1.105 local terms energy: -241.822551 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -75.791 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -725.939726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.939726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.939726 (E_RNA) where: Base-Base interactions energy: -506.323 where: short stacking energy: -207.722 Base-Backbone interact. energy: -0.688 local terms energy: -218.928849 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -28.413 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -675.728762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.728762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.728762 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -219.139 Base-Backbone interact. energy: -0.111 local terms energy: -230.645116 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -66.074 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -634.892761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.892761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.892761 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -180.513 Base-Backbone interact. energy: 1.890 local terms energy: -208.434014 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -31.806 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -547.285282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.285282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.285282 (E_RNA) where: Base-Base interactions energy: -361.051 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.708 local terms energy: -185.526555 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -42.604 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -421.886734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.886734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.886734 (E_RNA) where: Base-Base interactions energy: -251.200 where: short stacking energy: -117.544 Base-Backbone interact. energy: 3.091 local terms energy: -173.776969 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -21.386 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -382.780303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.780303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.780303 (E_RNA) where: Base-Base interactions energy: -218.949 where: short stacking energy: -117.293 Base-Backbone interact. energy: -0.091 local terms energy: -163.740504 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -315.207990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.207990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.207990 (E_RNA) where: Base-Base interactions energy: -162.149 where: short stacking energy: -99.362 Base-Backbone interact. energy: 5.619 local terms energy: -158.678281 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -13.895 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -204.836796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.836796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.836796 (E_RNA) where: Base-Base interactions energy: -74.323 where: short stacking energy: -65.126 Base-Backbone interact. energy: -0.368 local terms energy: -130.145392 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -774.124312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.124312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.124312 (E_RNA) where: Base-Base interactions energy: -524.475 where: short stacking energy: -240.173 Base-Backbone interact. energy: -0.221 local terms energy: -249.429148 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -778.750727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.750727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.750727 (E_RNA) where: Base-Base interactions energy: -533.186 where: short stacking energy: -233.145 Base-Backbone interact. energy: -0.371 local terms energy: -245.193654 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -74.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -715.142527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.142527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.142527 (E_RNA) where: Base-Base interactions energy: -468.470 where: short stacking energy: -212.782 Base-Backbone interact. energy: -0.245 local terms energy: -246.428344 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -64.122 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -675.545205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.545205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.545205 (E_RNA) where: Base-Base interactions energy: -463.029 where: short stacking energy: -205.012 Base-Backbone interact. energy: -0.025 local terms energy: -212.491541 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -650.832505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.832505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.832505 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -210.724 Base-Backbone interact. energy: -0.461 local terms energy: -207.492613 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -553.583876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583876 (E_RNA) where: Base-Base interactions energy: -357.657 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.147 local terms energy: -195.779438 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -448.950502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.950502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.950502 (E_RNA) where: Base-Base interactions energy: -278.351 where: short stacking energy: -124.691 Base-Backbone interact. energy: 0.095 local terms energy: -170.694151 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -365.635483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.635483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.635483 (E_RNA) where: Base-Base interactions energy: -218.933 where: short stacking energy: -94.880 Base-Backbone interact. energy: -1.176 local terms energy: -145.526663 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -345.239285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.239285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.239285 (E_RNA) where: Base-Base interactions energy: -194.078 where: short stacking energy: -94.833 Base-Backbone interact. energy: 0.102 local terms energy: -151.262809 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -26.045 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -229.052279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.052279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.052279 (E_RNA) where: Base-Base interactions energy: -97.740 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.700 local terms energy: -130.611702 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -795.732379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.732379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.732379 (E_RNA) where: Base-Base interactions energy: -548.964 where: short stacking energy: -233.738 Base-Backbone interact. energy: -0.063 local terms energy: -246.705917 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -73.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -769.628839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.628839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.628839 (E_RNA) where: Base-Base interactions energy: -525.216 where: short stacking energy: -242.172 Base-Backbone interact. energy: -0.519 local terms energy: -243.894567 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -686.951107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.951107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.951107 (E_RNA) where: Base-Base interactions energy: -462.516 where: short stacking energy: -212.160 Base-Backbone interact. energy: 0.702 local terms energy: -225.136785 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -697.109833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.109833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.109833 (E_RNA) where: Base-Base interactions energy: -470.639 where: short stacking energy: -209.748 Base-Backbone interact. energy: -0.022 local terms energy: -226.448824 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -57.851 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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -635.696421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.696421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.696421 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -191.705 Base-Backbone interact. energy: -0.342 local terms energy: -218.821561 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -577.574567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574567 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -178.994 Base-Backbone interact. energy: 0.432 local terms energy: -195.459230 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -479.504200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.504200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.504200 (E_RNA) where: Base-Base interactions energy: -308.920 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.369 local terms energy: -170.214903 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -329.611572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.611572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.611572 (E_RNA) where: Base-Base interactions energy: -166.688 where: short stacking energy: -93.119 Base-Backbone interact. energy: 0.842 local terms energy: -163.765280 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -303.553611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.553611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.553611 (E_RNA) where: Base-Base interactions energy: -168.376 where: short stacking energy: -89.690 Base-Backbone interact. energy: 0.211 local terms energy: -135.388744 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -6.690 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -204.176864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.176864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.176864 (E_RNA) where: Base-Base interactions energy: -84.026 where: short stacking energy: -30.139 Base-Backbone interact. energy: -2.057 local terms energy: -118.093474 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -17.337 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -778.610822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.610822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.610822 (E_RNA) where: Base-Base interactions energy: -526.341 where: short stacking energy: -222.159 Base-Backbone interact. energy: -0.785 local terms energy: -251.484819 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -70.116 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: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -756.067222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.067222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.067222 (E_RNA) where: Base-Base interactions energy: -522.681 where: short stacking energy: -236.059 Base-Backbone interact. energy: -0.912 local terms energy: -232.474009 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -684.990618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.990618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.990618 (E_RNA) where: Base-Base interactions energy: -462.184 where: short stacking energy: -190.146 Base-Backbone interact. energy: -2.490 local terms energy: -220.316750 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -703.116998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.116998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.116998 (E_RNA) where: Base-Base interactions energy: -481.147 where: short stacking energy: -200.905 Base-Backbone interact. energy: -0.402 local terms energy: -221.567573 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -639.997407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.997407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.997407 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -212.670 Base-Backbone interact. energy: 0.010 local terms energy: -223.038136 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -574.635433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.635433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.635433 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -178.522 Base-Backbone interact. energy: -1.122 local terms energy: -205.546899 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -392.741207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.741207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.741207 (E_RNA) where: Base-Base interactions energy: -243.442 where: short stacking energy: -120.871 Base-Backbone interact. energy: -1.096 local terms energy: -148.202403 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -420.879242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.879242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.879242 (E_RNA) where: Base-Base interactions energy: -267.634 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.463 local terms energy: -152.782232 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -324.703727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.703727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.703727 (E_RNA) where: Base-Base interactions energy: -192.156 where: short stacking energy: -97.126 Base-Backbone interact. energy: 0.125 local terms energy: -132.672525 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -3.779 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: 401 Temperature: 1.350000 Total energy: -210.032934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.032934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.032934 (E_RNA) where: Base-Base interactions energy: -76.267 where: short stacking energy: -61.182 Base-Backbone interact. energy: 1.537 local terms energy: -135.303151 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: 7.842 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -799.118075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.118075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.118075 (E_RNA) where: Base-Base interactions energy: -539.774 where: short stacking energy: -247.556 Base-Backbone interact. energy: -0.579 local terms energy: -258.764930 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -73.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -752.907274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.907274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.907274 (E_RNA) where: Base-Base interactions energy: -510.486 where: short stacking energy: -231.572 Base-Backbone interact. energy: -1.282 local terms energy: -241.138788 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -71.115 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -712.986107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.986107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.986107 (E_RNA) where: Base-Base interactions energy: -477.156 where: short stacking energy: -209.374 Base-Backbone interact. energy: -0.507 local terms energy: -235.323471 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -673.300126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.300126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.300126 (E_RNA) where: Base-Base interactions energy: -464.362 where: short stacking energy: -204.437 Base-Backbone interact. energy: -1.019 local terms energy: -207.918554 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -606.454904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.454904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.454904 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -174.592 Base-Backbone interact. energy: 0.660 local terms energy: -220.766932 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -52.504 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: 402 Temperature: 1.150000 Total energy: -614.112656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.112656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.112656 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -198.015 Base-Backbone interact. energy: -0.799 local terms energy: -218.645258 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -58.815 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -404.529128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.529128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.529128 (E_RNA) where: Base-Base interactions energy: -226.436 where: short stacking energy: -103.023 Base-Backbone interact. energy: -2.075 local terms energy: -176.017918 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -18.632 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -407.067943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.067943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.067943 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -102.693 Base-Backbone interact. energy: -0.713 local terms energy: -164.182172 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -312.270218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.270218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.270218 (E_RNA) where: Base-Base interactions energy: -149.165 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.048 local terms energy: -163.057072 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -225.867550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.867550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.867550 (E_RNA) where: Base-Base interactions energy: -102.466 where: short stacking energy: -73.149 Base-Backbone interact. energy: 12.712 local terms energy: -136.112967 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -32.417 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: 403 Temperature: 0.900000 Total energy: -798.894634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.894634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.894634 (E_RNA) where: Base-Base interactions energy: -555.975 where: short stacking energy: -248.079 Base-Backbone interact. energy: -0.087 local terms energy: -242.831919 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -72.118 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -748.744269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.744269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.744269 (E_RNA) where: Base-Base interactions energy: -513.945 where: short stacking energy: -227.022 Base-Backbone interact. energy: -1.309 local terms energy: -233.489721 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -69.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -738.150617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.150617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.150617 (E_RNA) where: Base-Base interactions energy: -492.401 where: short stacking energy: -228.367 Base-Backbone interact. energy: -0.694 local terms energy: -245.055119 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -71.201 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: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -656.325598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.325598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.325598 (E_RNA) where: Base-Base interactions energy: -444.425 where: short stacking energy: -193.370 Base-Backbone interact. energy: -0.353 local terms energy: -211.547019 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -55.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -626.489972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.489972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.489972 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -198.740 Base-Backbone interact. energy: -1.606 local terms energy: -209.470432 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -53.198 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: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -618.269191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.269191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.269191 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -202.203 Base-Backbone interact. energy: -0.915 local terms energy: -193.870790 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -51.701 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -438.439387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.439387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.439387 (E_RNA) where: Base-Base interactions energy: -268.906 where: short stacking energy: -130.140 Base-Backbone interact. energy: 0.581 local terms energy: -170.115079 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -356.785212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.785212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.785212 (E_RNA) where: Base-Base interactions energy: -203.147 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.820 local terms energy: -152.818205 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -289.329550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.329550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.329550 (E_RNA) where: Base-Base interactions energy: -137.760 where: short stacking energy: -76.539 Base-Backbone interact. energy: -2.008 local terms energy: -149.561889 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -9.352 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -233.371137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.371137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.371137 (E_RNA) where: Base-Base interactions energy: -105.583 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.240 local terms energy: -127.548328 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: 8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -783.671209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.671209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.671209 (E_RNA) where: Base-Base interactions energy: -536.734 where: short stacking energy: -244.534 Base-Backbone interact. energy: -1.691 local terms energy: -245.246196 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -31.731 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: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -739.781463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.781463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.781463 (E_RNA) where: Base-Base interactions energy: -520.369 where: short stacking energy: -236.150 Base-Backbone interact. energy: -0.221 local terms energy: -219.191688 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -61.815 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -736.014141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.014141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.014141 (E_RNA) where: Base-Base interactions energy: -517.172 where: short stacking energy: -226.345 Base-Backbone interact. energy: -0.964 local terms energy: -217.878302 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -62.241 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: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -668.552675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.552675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.552675 (E_RNA) where: Base-Base interactions energy: -446.675 where: short stacking energy: -189.645 Base-Backbone interact. energy: -0.758 local terms energy: -221.119697 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -643.513596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.513596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.513596 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -189.986 Base-Backbone interact. energy: -1.585 local terms energy: -211.424354 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -596.090959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090959 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -183.285 Base-Backbone interact. energy: -0.441 local terms energy: -199.181954 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -410.468645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.468645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.468645 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -126.123 Base-Backbone interact. energy: 0.755 local terms energy: -150.669232 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -375.058919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.058919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.058919 (E_RNA) where: Base-Base interactions energy: -219.026 where: short stacking energy: -110.513 Base-Backbone interact. energy: -1.265 local terms energy: -154.767315 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -23.239 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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -250.615357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.615357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.615357 (E_RNA) where: Base-Base interactions energy: -109.224 where: short stacking energy: -72.784 Base-Backbone interact. energy: -0.462 local terms energy: -140.929329 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -208.424439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.424439 (E_RNA) where: Base-Base interactions energy: -69.791 where: short stacking energy: -55.363 Base-Backbone interact. energy: 2.803 local terms energy: -141.437252 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -766.714566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.714566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.714566 (E_RNA) where: Base-Base interactions energy: -524.499 where: short stacking energy: -238.520 Base-Backbone interact. energy: -0.035 local terms energy: -242.180563 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -37.872 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -756.111671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.111671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.111671 (E_RNA) where: Base-Base interactions energy: -505.877 where: short stacking energy: -223.815 Base-Backbone interact. energy: -0.671 local terms energy: -249.563119 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -738.283312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.283312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.283312 (E_RNA) where: Base-Base interactions energy: -516.863 where: short stacking energy: -226.063 Base-Backbone interact. energy: 0.212 local terms energy: -221.632149 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -658.629627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.629627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.629627 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -192.824 Base-Backbone interact. energy: -0.782 local terms energy: -227.413654 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -637.695954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.695954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.695954 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -188.801 Base-Backbone interact. energy: 1.637 local terms energy: -221.397707 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -25.059 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -619.134074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.134074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.134074 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -193.561 Base-Backbone interact. energy: -0.369 local terms energy: -208.028813 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -421.879229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.879229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.879229 (E_RNA) where: Base-Base interactions energy: -246.700 where: short stacking energy: -114.291 Base-Backbone interact. energy: -2.342 local terms energy: -172.837455 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -22.389 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: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -403.767520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.767520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.767520 (E_RNA) where: Base-Base interactions energy: -230.940 where: short stacking energy: -117.683 Base-Backbone interact. energy: 0.740 local terms energy: -173.567807 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -28.000 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: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -226.236869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.236869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.236869 (E_RNA) where: Base-Base interactions energy: -80.371 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.879 local terms energy: -144.986548 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -1.091 tors. eta vs tors. theta energy: -13.153 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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -207.295966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.295966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.295966 (E_RNA) where: Base-Base interactions energy: -58.536 where: short stacking energy: -48.970 Base-Backbone interact. energy: -0.874 local terms energy: -147.886727 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -791.430031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.430031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.430031 (E_RNA) where: Base-Base interactions energy: -548.778 where: short stacking energy: -231.154 Base-Backbone interact. energy: -0.154 local terms energy: -242.497789 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -742.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.948620 (E_RNA) where: Base-Base interactions energy: -511.848 where: short stacking energy: -223.103 Base-Backbone interact. energy: -0.421 local terms energy: -230.679565 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -714.719946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.719946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.719946 (E_RNA) where: Base-Base interactions energy: -495.340 where: short stacking energy: -220.834 Base-Backbone interact. energy: -0.562 local terms energy: -218.818497 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -640.519892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.519892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.519892 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -191.678 Base-Backbone interact. energy: -0.345 local terms energy: -205.506837 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -44.198 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -630.033303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.033303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.033303 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -199.032 Base-Backbone interact. energy: -0.630 local terms energy: -211.636658 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -595.708584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.708584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.708584 (E_RNA) where: Base-Base interactions energy: -388.420 where: short stacking energy: -174.232 Base-Backbone interact. energy: -1.551 local terms energy: -205.737343 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -47.156 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -409.154012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.154012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.154012 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -116.288 Base-Backbone interact. energy: 0.986 local terms energy: -169.699425 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -16.962 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: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -450.770697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.770697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.770697 (E_RNA) where: Base-Base interactions energy: -279.525 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.656 local terms energy: -170.589713 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -217.044930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.044930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.044930 (E_RNA) where: Base-Base interactions energy: -66.944 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.271 local terms energy: -149.830349 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: 1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -205.579798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.579798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.579798 (E_RNA) where: Base-Base interactions energy: -70.913 where: short stacking energy: -53.230 Base-Backbone interact. energy: -0.912 local terms energy: -133.754486 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -813.135252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.135252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.135252 (E_RNA) where: Base-Base interactions energy: -566.013 where: short stacking energy: -250.020 Base-Backbone interact. energy: -0.439 local terms energy: -246.683381 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -37.481 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -737.590683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.590683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.590683 (E_RNA) where: Base-Base interactions energy: -483.682 where: short stacking energy: -213.507 Base-Backbone interact. energy: -0.846 local terms energy: -253.062174 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -734.201748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.201748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.201748 (E_RNA) where: Base-Base interactions energy: -500.122 where: short stacking energy: -218.637 Base-Backbone interact. energy: -1.786 local terms energy: -232.293627 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -34.662 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: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -652.488659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.488659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.488659 (E_RNA) where: Base-Base interactions energy: -454.229 where: short stacking energy: -187.159 Base-Backbone interact. energy: 0.036 local terms energy: -198.295950 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.586 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -620.275716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.275716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.275716 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -188.725 Base-Backbone interact. energy: -2.812 local terms energy: -198.208726 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -47.416 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: 407 Temperature: 1.150000 Total energy: -618.173489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.173489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.173489 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -190.454 Base-Backbone interact. energy: 1.526 local terms energy: -212.955303 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -54.418 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -411.696769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.696769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.696769 (E_RNA) where: Base-Base interactions energy: -237.375 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.725 local terms energy: -173.596734 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -23.356 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -457.023382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.023382 (E_RNA) where: Base-Base interactions energy: -278.228 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.388 local terms energy: -178.406697 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -227.781403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.781403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.781403 (E_RNA) where: Base-Base interactions energy: -95.151 where: short stacking energy: -80.989 Base-Backbone interact. energy: -0.400 local terms energy: -132.230573 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -196.471893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.471893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.471893 (E_RNA) where: Base-Base interactions energy: -69.934 where: short stacking energy: -66.011 Base-Backbone interact. energy: 0.009 local terms energy: -126.546554 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -2.555 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -788.542148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.542148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.542148 (E_RNA) where: Base-Base interactions energy: -532.203 where: short stacking energy: -233.743 Base-Backbone interact. energy: 0.876 local terms energy: -257.214396 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -723.022981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.022981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.022981 (E_RNA) where: Base-Base interactions energy: -506.275 where: short stacking energy: -233.758 Base-Backbone interact. energy: 0.540 local terms energy: -217.288007 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -763.065125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.065125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.065125 (E_RNA) where: Base-Base interactions energy: -509.896 where: short stacking energy: -231.736 Base-Backbone interact. energy: 0.288 local terms energy: -253.457033 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -657.323174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.323174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.323174 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -181.261 Base-Backbone interact. energy: -1.121 local terms energy: -213.434793 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -30.275 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -638.839876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.839876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.839876 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -195.748 Base-Backbone interact. energy: -0.289 local terms energy: -208.999956 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -56.258 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -597.653943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653943 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -185.869 Base-Backbone interact. energy: -0.982 local terms energy: -212.032540 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -30.870 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -450.446964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.446964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.446964 (E_RNA) where: Base-Base interactions energy: -290.129 where: short stacking energy: -127.830 Base-Backbone interact. energy: 2.474 local terms energy: -162.792831 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -367.622895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.622895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.622895 (E_RNA) where: Base-Base interactions energy: -197.886 where: short stacking energy: -103.748 Base-Backbone interact. energy: -0.566 local terms energy: -169.170379 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -213.258997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.258997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.258997 (E_RNA) where: Base-Base interactions energy: -81.241 where: short stacking energy: -76.921 Base-Backbone interact. energy: 0.955 local terms energy: -132.972482 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -195.739196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.739196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.739196 (E_RNA) where: Base-Base interactions energy: -63.374 where: short stacking energy: -50.895 Base-Backbone interact. energy: -0.958 local terms energy: -131.407193 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: 5.090 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -782.168711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.168711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.168711 (E_RNA) where: Base-Base interactions energy: -531.646 where: short stacking energy: -235.189 Base-Backbone interact. energy: -0.656 local terms energy: -249.866213 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -746.647615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.647615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.647615 (E_RNA) where: Base-Base interactions energy: -515.017 where: short stacking energy: -229.813 Base-Backbone interact. energy: 0.230 local terms energy: -231.861063 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -35.317 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: 409 Temperature: 1.000000 Total energy: -756.655949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.655949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.655949 (E_RNA) where: Base-Base interactions energy: -516.645 where: short stacking energy: -228.958 Base-Backbone interact. energy: -0.720 local terms energy: -239.291052 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -655.112120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.112120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.112120 (E_RNA) where: Base-Base interactions energy: -459.440 where: short stacking energy: -192.363 Base-Backbone interact. energy: 1.447 local terms energy: -197.119254 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -631.456199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.456199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.456199 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -186.661 Base-Backbone interact. energy: -1.597 local terms energy: -217.779364 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -594.966290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.966290 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.311 local terms energy: -198.250920 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -45.299 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -447.339434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.339434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.339434 (E_RNA) where: Base-Base interactions energy: -259.464 where: short stacking energy: -139.059 Base-Backbone interact. energy: 0.243 local terms energy: -188.118412 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -332.401887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.401887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.401887 (E_RNA) where: Base-Base interactions energy: -186.061 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.362 local terms energy: -145.979699 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -237.079413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.079413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.079413 (E_RNA) where: Base-Base interactions energy: -88.064 where: short stacking energy: -59.613 Base-Backbone interact. energy: -1.003 local terms energy: -148.012526 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -210.785291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.785291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.785291 (E_RNA) where: Base-Base interactions energy: -89.794 where: short stacking energy: -80.970 Base-Backbone interact. energy: 1.218 local terms energy: -122.209561 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -755.845277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.845277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.845277 (E_RNA) where: Base-Base interactions energy: -504.128 where: short stacking energy: -214.074 Base-Backbone interact. energy: -1.211 local terms energy: -250.505437 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -64.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -766.664164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.664164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.664164 (E_RNA) where: Base-Base interactions energy: -524.591 where: short stacking energy: -215.706 Base-Backbone interact. energy: -0.169 local terms energy: -241.904125 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -36.074 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -742.696243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.696243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.696243 (E_RNA) where: Base-Base interactions energy: -495.943 where: short stacking energy: -227.967 Base-Backbone interact. energy: -1.914 local terms energy: -244.839327 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -69.121 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -656.381044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.381044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.381044 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -186.614 Base-Backbone interact. energy: -0.387 local terms energy: -217.382351 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -47.909 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -639.335490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.335490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.335490 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.999 local terms energy: -211.379201 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -587.733418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.733418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.733418 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -186.272 Base-Backbone interact. energy: -0.800 local terms energy: -182.946940 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -458.291002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.291002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.291002 (E_RNA) where: Base-Base interactions energy: -266.206 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.700 local terms energy: -191.385626 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -25.146 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: 410 Temperature: 1.250000 Total energy: -278.116410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.116410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.116410 (E_RNA) where: Base-Base interactions energy: -152.664 where: short stacking energy: -85.595 Base-Backbone interact. energy: -1.371 local terms energy: -124.081529 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -3.348 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: 410 Temperature: 1.300000 Total energy: -254.296159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.296159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.296159 (E_RNA) where: Base-Base interactions energy: -112.946 where: short stacking energy: -85.395 Base-Backbone interact. energy: -0.979 local terms energy: -140.371432 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -9.854 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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -228.008758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.008758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.008758 (E_RNA) where: Base-Base interactions energy: -80.648 where: short stacking energy: -77.547 Base-Backbone interact. energy: 2.907 local terms energy: -150.268313 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -752.397591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.397591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.397591 (E_RNA) where: Base-Base interactions energy: -512.180 where: short stacking energy: -221.238 Base-Backbone interact. energy: -0.497 local terms energy: -239.721318 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -748.470018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.470018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.470018 (E_RNA) where: Base-Base interactions energy: -513.321 where: short stacking energy: -229.391 Base-Backbone interact. energy: -1.588 local terms energy: -233.560356 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -73.907 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -751.064274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.064274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.064274 (E_RNA) where: Base-Base interactions energy: -518.425 where: short stacking energy: -217.012 Base-Backbone interact. energy: -1.314 local terms energy: -231.325371 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -63.882 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -650.646256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.646256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.646256 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -184.571 Base-Backbone interact. energy: 0.679 local terms energy: -228.807468 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -659.964659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.964659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.964659 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -205.797 Base-Backbone interact. energy: -1.155 local terms energy: -222.271448 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -557.284779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284779 (E_RNA) where: Base-Base interactions energy: -364.802 where: short stacking energy: -164.761 Base-Backbone interact. energy: 0.065 local terms energy: -192.547983 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -444.045019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.045019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.045019 (E_RNA) where: Base-Base interactions energy: -260.658 where: short stacking energy: -122.585 Base-Backbone interact. energy: -1.443 local terms energy: -181.944349 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -318.709651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.709651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.709651 (E_RNA) where: Base-Base interactions energy: -172.034 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.257 local terms energy: -146.418484 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: 1.669 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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -231.265850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.265850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.265850 (E_RNA) where: Base-Base interactions energy: -95.850 where: short stacking energy: -74.404 Base-Backbone interact. energy: 0.585 local terms energy: -136.001031 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -6.845 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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -197.004663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.004663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.004663 (E_RNA) where: Base-Base interactions energy: -50.747 where: short stacking energy: -45.042 Base-Backbone interact. energy: 0.872 local terms energy: -147.128922 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -751.915203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.915203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.915203 (E_RNA) where: Base-Base interactions energy: -511.394 where: short stacking energy: -214.292 Base-Backbone interact. energy: -0.331 local terms energy: -240.190902 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -749.061360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.061360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.061360 (E_RNA) where: Base-Base interactions energy: -504.567 where: short stacking energy: -229.562 Base-Backbone interact. energy: 1.135 local terms energy: -245.629759 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -743.577443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.577443 (E_RNA) where: Base-Base interactions energy: -515.088 where: short stacking energy: -220.891 Base-Backbone interact. energy: -1.119 local terms energy: -227.369794 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -653.689279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.689279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.689279 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -189.716 Base-Backbone interact. energy: -0.713 local terms energy: -219.546675 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -671.581535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.581535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.581535 (E_RNA) where: Base-Base interactions energy: -461.639 where: short stacking energy: -215.059 Base-Backbone interact. energy: -0.655 local terms energy: -209.287459 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -57.057 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -542.575298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.575298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575298 (E_RNA) where: Base-Base interactions energy: -344.064 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.573 local terms energy: -197.938536 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -469.911997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.911997 (E_RNA) where: Base-Base interactions energy: -298.167 where: short stacking energy: -133.571 Base-Backbone interact. energy: 0.168 local terms energy: -171.912928 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -25.049 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -275.904634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.904634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.904634 (E_RNA) where: Base-Base interactions energy: -127.150 where: short stacking energy: -83.426 Base-Backbone interact. energy: -1.282 local terms energy: -147.472768 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -228.228820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.228820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.228820 (E_RNA) where: Base-Base interactions energy: -94.297 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.348 local terms energy: -133.583892 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -200.424033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.424033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.424033 (E_RNA) where: Base-Base interactions energy: -68.513 where: short stacking energy: -54.001 Base-Backbone interact. energy: 1.925 local terms energy: -133.836502 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -763.653299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.653299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.653299 (E_RNA) where: Base-Base interactions energy: -526.144 where: short stacking energy: -229.329 Base-Backbone interact. energy: -1.272 local terms energy: -236.237394 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -64.960 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -772.846598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.846598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.846598 (E_RNA) where: Base-Base interactions energy: -527.557 where: short stacking energy: -210.649 Base-Backbone interact. energy: -1.005 local terms energy: -244.285356 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -63.801 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -754.882124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.882124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.882124 (E_RNA) where: Base-Base interactions energy: -499.412 where: short stacking energy: -228.494 Base-Backbone interact. energy: -0.185 local terms energy: -255.284841 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -718.091635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.091635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.091635 (E_RNA) where: Base-Base interactions energy: -477.248 where: short stacking energy: -227.963 Base-Backbone interact. energy: -0.892 local terms energy: -239.951615 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -655.404909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.404909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.404909 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -191.992 Base-Backbone interact. energy: -0.162 local terms energy: -219.483713 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -592.152669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152669 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.533 local terms energy: -200.191445 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -40.441 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: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -418.075351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.075351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.075351 (E_RNA) where: Base-Base interactions energy: -270.765 where: short stacking energy: -117.056 Base-Backbone interact. energy: 0.482 local terms energy: -147.792287 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -276.033744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.033744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.033744 (E_RNA) where: Base-Base interactions energy: -115.351 where: short stacking energy: -81.831 Base-Backbone interact. energy: 1.056 local terms energy: -161.738774 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -11.825 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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -232.139097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.139097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.139097 (E_RNA) where: Base-Base interactions energy: -91.263 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.360 local terms energy: -140.516415 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -207.833150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.833150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.833150 (E_RNA) where: Base-Base interactions energy: -76.081 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.613 local terms energy: -131.138619 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -772.303676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.303676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.303676 (E_RNA) where: Base-Base interactions energy: -527.040 where: short stacking energy: -227.042 Base-Backbone interact. energy: -0.597 local terms energy: -244.666821 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -68.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -751.633200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.633200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.633200 (E_RNA) where: Base-Base interactions energy: -510.591 where: short stacking energy: -219.221 Base-Backbone interact. energy: -0.192 local terms energy: -240.850580 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -747.170947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.170947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.170947 (E_RNA) where: Base-Base interactions energy: -503.844 where: short stacking energy: -241.214 Base-Backbone interact. energy: -1.200 local terms energy: -242.127154 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -704.057808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.057808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.057808 (E_RNA) where: Base-Base interactions energy: -477.936 where: short stacking energy: -235.151 Base-Backbone interact. energy: -0.285 local terms energy: -225.837693 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -655.673896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.673896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.673896 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -200.382 Base-Backbone interact. energy: -0.498 local terms energy: -225.255602 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -60.427 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -580.697142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697142 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -173.352 Base-Backbone interact. energy: -1.119 local terms energy: -212.024186 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -48.933 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: 414 Temperature: 1.200000 Total energy: -310.597027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.597027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.597027 (E_RNA) where: Base-Base interactions energy: -163.372 where: short stacking energy: -101.057 Base-Backbone interact. energy: 1.925 local terms energy: -149.149602 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -399.549925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.549925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.549925 (E_RNA) where: Base-Base interactions energy: -227.559 where: short stacking energy: -105.552 Base-Backbone interact. energy: -1.576 local terms energy: -170.415076 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -253.306480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.306480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.306480 (E_RNA) where: Base-Base interactions energy: -116.668 where: short stacking energy: -79.424 Base-Backbone interact. energy: -0.769 local terms energy: -135.870140 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -4.837 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -251.225549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.225549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.225549 (E_RNA) where: Base-Base interactions energy: -135.976 where: short stacking energy: -70.088 Base-Backbone interact. energy: -0.408 local terms energy: -114.840798 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: 8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -791.111480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.111480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.111480 (E_RNA) where: Base-Base interactions energy: -530.267 where: short stacking energy: -229.170 Base-Backbone interact. energy: -1.256 local terms energy: -259.588250 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -39.036 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: 415 Temperature: 0.950000 Total energy: -733.967062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.967062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.967062 (E_RNA) where: Base-Base interactions energy: -502.084 where: short stacking energy: -217.682 Base-Backbone interact. energy: 0.484 local terms energy: -232.366765 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -747.376815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.376815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.376815 (E_RNA) where: Base-Base interactions energy: -497.507 where: short stacking energy: -230.173 Base-Backbone interact. energy: -0.256 local terms energy: -249.613683 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -72.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -664.626608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.626608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.626608 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -211.466 Base-Backbone interact. energy: -1.127 local terms energy: -223.000069 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -663.660540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.660540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.660540 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -193.432 Base-Backbone interact. energy: -1.607 local terms energy: -219.652559 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -561.962541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962541 (E_RNA) where: Base-Base interactions energy: -376.680 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.519 local terms energy: -184.763631 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -356.393656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.393656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.393656 (E_RNA) where: Base-Base interactions energy: -193.507 where: short stacking energy: -115.930 Base-Backbone interact. energy: -1.147 local terms energy: -161.739672 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -340.899086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.899086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.899086 (E_RNA) where: Base-Base interactions energy: -182.501 where: short stacking energy: -105.520 Base-Backbone interact. energy: -0.540 local terms energy: -157.857867 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -233.918137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.918137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.918137 (E_RNA) where: Base-Base interactions energy: -101.550 where: short stacking energy: -92.496 Base-Backbone interact. energy: -1.220 local terms energy: -131.148023 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -254.419058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.419058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.419058 (E_RNA) where: Base-Base interactions energy: -105.391 where: short stacking energy: -62.486 Base-Backbone interact. energy: -0.735 local terms energy: -148.292921 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -774.321703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.321703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.321703 (E_RNA) where: Base-Base interactions energy: -521.240 where: short stacking energy: -225.421 Base-Backbone interact. energy: -0.054 local terms energy: -253.028303 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -742.849835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.849835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.849835 (E_RNA) where: Base-Base interactions energy: -500.349 where: short stacking energy: -216.195 Base-Backbone interact. energy: -0.210 local terms energy: -242.289981 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -744.237439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.237439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.237439 (E_RNA) where: Base-Base interactions energy: -505.685 where: short stacking energy: -233.918 Base-Backbone interact. energy: -1.019 local terms energy: -237.533392 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -35.538 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: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -664.985534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.985534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.985534 (E_RNA) where: Base-Base interactions energy: -453.296 where: short stacking energy: -187.173 Base-Backbone interact. energy: -0.542 local terms energy: -211.148246 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -656.495202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.495202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.495202 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -197.083 Base-Backbone interact. energy: 0.819 local terms energy: -216.635057 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -536.504455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.504455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504455 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -158.987 Base-Backbone interact. energy: -1.347 local terms energy: -177.938555 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -33.822 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -340.235476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.235476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.235476 (E_RNA) where: Base-Base interactions energy: -170.730 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.503 local terms energy: -169.001610 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -23.757 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -328.620213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.620213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.620213 (E_RNA) where: Base-Base interactions energy: -164.085 where: short stacking energy: -95.828 Base-Backbone interact. energy: 0.063 local terms energy: -164.598063 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -295.167516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.167516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.167516 (E_RNA) where: Base-Base interactions energy: -163.619 where: short stacking energy: -91.815 Base-Backbone interact. energy: 1.990 local terms energy: -133.538617 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -12.803 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: 416 Temperature: 1.350000 Total energy: -201.137867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.137867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.137867 (E_RNA) where: Base-Base interactions energy: -61.822 where: short stacking energy: -48.093 Base-Backbone interact. energy: -0.117 local terms energy: -139.197965 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -785.222702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.222702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.222702 (E_RNA) where: Base-Base interactions energy: -547.345 where: short stacking energy: -239.243 Base-Backbone interact. energy: 0.264 local terms energy: -238.141454 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -748.924687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.924687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.924687 (E_RNA) where: Base-Base interactions energy: -502.232 where: short stacking energy: -228.883 Base-Backbone interact. energy: 0.197 local terms energy: -246.889793 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -72.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -706.405858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.405858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.405858 (E_RNA) where: Base-Base interactions energy: -481.950 where: short stacking energy: -197.385 Base-Backbone interact. energy: -0.020 local terms energy: -224.436013 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -686.268283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.268283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.268283 (E_RNA) where: Base-Base interactions energy: -468.423 where: short stacking energy: -202.190 Base-Backbone interact. energy: -0.160 local terms energy: -217.685279 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -65.289 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -642.206198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.206198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.206198 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -196.178 Base-Backbone interact. energy: 1.422 local terms energy: -213.588469 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -566.380965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.380965 (E_RNA) where: Base-Base interactions energy: -375.277 where: short stacking energy: -171.224 Base-Backbone interact. energy: -1.695 local terms energy: -189.408669 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -332.581887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.581887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.581887 (E_RNA) where: Base-Base interactions energy: -188.876 where: short stacking energy: -111.640 Base-Backbone interact. energy: 2.212 local terms energy: -145.917701 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -310.602169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.602169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.602169 (E_RNA) where: Base-Base interactions energy: -154.063 where: short stacking energy: -93.359 Base-Backbone interact. energy: 1.211 local terms energy: -157.750603 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -314.342313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.342313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.342313 (E_RNA) where: Base-Base interactions energy: -167.867 where: short stacking energy: -97.666 Base-Backbone interact. energy: 0.822 local terms energy: -147.297673 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -233.364760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.364760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.364760 (E_RNA) where: Base-Base interactions energy: -118.708 where: short stacking energy: -76.773 Base-Backbone interact. energy: 0.167 local terms energy: -114.823464 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: 3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -780.314926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.314926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.314926 (E_RNA) where: Base-Base interactions energy: -522.211 where: short stacking energy: -230.319 Base-Backbone interact. energy: -1.591 local terms energy: -256.512716 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -768.503692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.503692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.503692 (E_RNA) where: Base-Base interactions energy: -518.590 where: short stacking energy: -243.973 Base-Backbone interact. energy: -0.167 local terms energy: -249.747095 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -31.543 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -690.167465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.167465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.167465 (E_RNA) where: Base-Base interactions energy: -466.017 where: short stacking energy: -210.228 Base-Backbone interact. energy: -0.182 local terms energy: -223.968832 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -686.454169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.454169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.454169 (E_RNA) where: Base-Base interactions energy: -481.962 where: short stacking energy: -196.853 Base-Backbone interact. energy: -0.222 local terms energy: -204.270141 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -25.593 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: 418 Temperature: 1.100000 Total energy: -647.184532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.184532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.184532 (E_RNA) where: Base-Base interactions energy: -426.577 where: short stacking energy: -187.225 Base-Backbone interact. energy: -0.749 local terms energy: -219.859161 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -578.511680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.511680 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -162.300 Base-Backbone interact. energy: -1.017 local terms energy: -189.062558 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -360.287764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.287764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.287764 (E_RNA) where: Base-Base interactions energy: -193.750 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.291 local terms energy: -166.246474 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -283.963159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.963159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.963159 (E_RNA) where: Base-Base interactions energy: -144.946 where: short stacking energy: -76.983 Base-Backbone interact. energy: 0.075 local terms energy: -139.091867 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -295.156749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.156749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.156749 (E_RNA) where: Base-Base interactions energy: -141.944 where: short stacking energy: -89.497 Base-Backbone interact. energy: -0.923 local terms energy: -152.289591 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -197.342602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.342602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.342602 (E_RNA) where: Base-Base interactions energy: -78.979 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.394 local terms energy: -117.970067 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: 9.081 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: 419 Temperature: 0.900000 Total energy: -774.212782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.212782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.212782 (E_RNA) where: Base-Base interactions energy: -539.554 where: short stacking energy: -226.054 Base-Backbone interact. energy: -0.279 local terms energy: -234.380100 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -63.544 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -750.194957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.194957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.194957 (E_RNA) where: Base-Base interactions energy: -498.328 where: short stacking energy: -226.564 Base-Backbone interact. energy: 1.018 local terms energy: -252.884536 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -38.583 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -700.510230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.510230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.510230 (E_RNA) where: Base-Base interactions energy: -458.413 where: short stacking energy: -206.863 Base-Backbone interact. energy: 0.313 local terms energy: -242.410512 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -64.828 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: 419 Temperature: 1.050000 Total energy: -665.088928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.088928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.088928 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -197.278 Base-Backbone interact. energy: -1.697 local terms energy: -222.584601 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -54.920 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -684.149320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.149320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.149320 (E_RNA) where: Base-Base interactions energy: -472.878 where: short stacking energy: -201.495 Base-Backbone interact. energy: -0.796 local terms energy: -210.475214 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -53.462 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -575.845067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.845067 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -186.677 Base-Backbone interact. energy: -0.599 local terms energy: -183.133521 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -40.839 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -342.657257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.657257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.657257 (E_RNA) where: Base-Base interactions energy: -176.991 where: short stacking energy: -112.757 Base-Backbone interact. energy: 3.758 local terms energy: -169.424013 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -13.318 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -301.955821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.955821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.955821 (E_RNA) where: Base-Base interactions energy: -152.386 where: short stacking energy: -92.662 Base-Backbone interact. energy: -1.596 local terms energy: -147.973547 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -7.246 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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -388.671370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.671370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.671370 (E_RNA) where: Base-Base interactions energy: -222.945 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.027 local terms energy: -165.698919 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -197.832617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.832617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.832617 (E_RNA) where: Base-Base interactions energy: -85.000 where: short stacking energy: -64.607 Base-Backbone interact. energy: 1.236 local terms energy: -114.068225 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: 5.453 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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -773.933921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.933921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.933921 (E_RNA) where: Base-Base interactions energy: -541.928 where: short stacking energy: -233.074 Base-Backbone interact. energy: 0.234 local terms energy: -232.239231 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -769.543337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.543337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.543337 (E_RNA) where: Base-Base interactions energy: -540.424 where: short stacking energy: -243.501 Base-Backbone interact. energy: -0.089 local terms energy: -229.030793 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -69.714 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -705.693935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.693935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.693935 (E_RNA) where: Base-Base interactions energy: -469.636 where: short stacking energy: -206.894 Base-Backbone interact. energy: -0.251 local terms energy: -235.806555 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -647.461158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.461158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.461158 (E_RNA) where: Base-Base interactions energy: -444.258 where: short stacking energy: -186.884 Base-Backbone interact. energy: -0.536 local terms energy: -202.666846 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -47.043 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -677.858205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.858205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.858205 (E_RNA) where: Base-Base interactions energy: -452.526 where: short stacking energy: -187.318 Base-Backbone interact. energy: 0.164 local terms energy: -225.495982 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -581.683557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.683557 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -185.449 Base-Backbone interact. energy: 0.667 local terms energy: -191.464665 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -318.532618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.532618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.532618 (E_RNA) where: Base-Base interactions energy: -166.065 where: short stacking energy: -93.447 Base-Backbone interact. energy: -0.761 local terms energy: -151.705713 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -319.575849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.575849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.575849 (E_RNA) where: Base-Base interactions energy: -164.308 where: short stacking energy: -92.655 Base-Backbone interact. energy: -0.418 local terms energy: -154.850233 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -369.124950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.124950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.124950 (E_RNA) where: Base-Base interactions energy: -218.325 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.706 local terms energy: -150.093388 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -21.206 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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -255.839153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.839153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.839153 (E_RNA) where: Base-Base interactions energy: -103.186 where: short stacking energy: -60.886 Base-Backbone interact. energy: 5.206 local terms energy: -157.858917 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -2.428 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: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -783.938781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.938781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.938781 (E_RNA) where: Base-Base interactions energy: -541.903 where: short stacking energy: -241.284 Base-Backbone interact. energy: -0.366 local terms energy: -241.669984 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -72.094 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -774.367592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.367592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.367592 (E_RNA) where: Base-Base interactions energy: -524.064 where: short stacking energy: -229.901 Base-Backbone interact. energy: -0.170 local terms energy: -250.132890 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -704.716089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.716089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.716089 (E_RNA) where: Base-Base interactions energy: -468.028 where: short stacking energy: -220.123 Base-Backbone interact. energy: -0.810 local terms energy: -235.878223 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -696.049038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.049038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.049038 (E_RNA) where: Base-Base interactions energy: -466.369 where: short stacking energy: -208.227 Base-Backbone interact. energy: -0.378 local terms energy: -229.301701 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -66.195 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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -637.093823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.093823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.093823 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -191.380 Base-Backbone interact. energy: -1.374 local terms energy: -198.707509 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -511.080631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.080631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080631 (E_RNA) where: Base-Base interactions energy: -319.337 where: short stacking energy: -138.939 Base-Backbone interact. energy: 1.029 local terms energy: -192.772567 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -345.212433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.212433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.212433 (E_RNA) where: Base-Base interactions energy: -190.645 where: short stacking energy: -114.761 Base-Backbone interact. energy: 0.122 local terms energy: -154.689559 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -401.912435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.912435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.912435 (E_RNA) where: Base-Base interactions energy: -249.113 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.189 local terms energy: -152.610366 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -279.902436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.902436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.902436 (E_RNA) where: Base-Base interactions energy: -150.141 where: short stacking energy: -88.263 Base-Backbone interact. energy: 1.868 local terms energy: -131.629176 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.318 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -210.027389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.027389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.027389 (E_RNA) where: Base-Base interactions energy: -72.065 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.830 local terms energy: -137.131903 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -768.487800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.487800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.487800 (E_RNA) where: Base-Base interactions energy: -531.367 where: short stacking energy: -223.743 Base-Backbone interact. energy: 0.083 local terms energy: -237.203900 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -65.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -760.964308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.964308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.964308 (E_RNA) where: Base-Base interactions energy: -516.743 where: short stacking energy: -223.812 Base-Backbone interact. energy: -1.181 local terms energy: -243.040241 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -68.015 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -676.105796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.105796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.105796 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -213.822 Base-Backbone interact. energy: -1.428 local terms energy: -230.842868 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -694.616076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.616076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.616076 (E_RNA) where: Base-Base interactions energy: -488.649 where: short stacking energy: -213.645 Base-Backbone interact. energy: -1.184 local terms energy: -204.783323 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -34.851 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -631.744750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.744750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.744750 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -192.653 Base-Backbone interact. energy: -0.443 local terms energy: -212.100279 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -55.887 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -536.544177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.544177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544177 (E_RNA) where: Base-Base interactions energy: -334.637 where: short stacking energy: -165.009 Base-Backbone interact. energy: 0.632 local terms energy: -202.538905 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -29.848 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: 422 Temperature: 1.200000 Total energy: -393.158463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.158463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.158463 (E_RNA) where: Base-Base interactions energy: -218.015 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.952 local terms energy: -174.190606 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -27.626 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -358.596255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.596255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.596255 (E_RNA) where: Base-Base interactions energy: -207.291 where: short stacking energy: -101.051 Base-Backbone interact. energy: -0.705 local terms energy: -150.600070 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -235.838594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.838594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.838594 (E_RNA) where: Base-Base interactions energy: -108.789 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.538 local terms energy: -126.510861 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -202.242968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.242968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.242968 (E_RNA) where: Base-Base interactions energy: -68.190 where: short stacking energy: -57.060 Base-Backbone interact. energy: -0.325 local terms energy: -133.728066 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -771.370465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.370465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.370465 (E_RNA) where: Base-Base interactions energy: -523.930 where: short stacking energy: -229.762 Base-Backbone interact. energy: -1.140 local terms energy: -246.301313 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -35.484 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: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -764.027483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.027483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.027483 (E_RNA) where: Base-Base interactions energy: -522.872 where: short stacking energy: -236.813 Base-Backbone interact. energy: -0.669 local terms energy: -240.486816 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -65.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -674.308208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.308208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.308208 (E_RNA) where: Base-Base interactions energy: -450.732 where: short stacking energy: -192.493 Base-Backbone interact. energy: -1.419 local terms energy: -222.157909 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -29.942 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -696.315605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.315605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.315605 (E_RNA) where: Base-Base interactions energy: -469.121 where: short stacking energy: -230.790 Base-Backbone interact. energy: -0.190 local terms energy: -227.004763 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -625.968962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.968962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.968962 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -180.539 Base-Backbone interact. energy: -1.991 local terms energy: -198.380858 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -27.231 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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -560.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.852144 (E_RNA) where: Base-Base interactions energy: -338.011 where: short stacking energy: -176.117 Base-Backbone interact. energy: 0.428 local terms energy: -223.269212 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -50.856 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -392.125341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.125341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.125341 (E_RNA) where: Base-Base interactions energy: -221.121 where: short stacking energy: -115.857 Base-Backbone interact. energy: -1.307 local terms energy: -169.698135 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -352.155651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.155651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.155651 (E_RNA) where: Base-Base interactions energy: -204.517 where: short stacking energy: -94.437 Base-Backbone interact. energy: 0.896 local terms energy: -148.535283 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -25.872 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -220.127185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.127185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.127185 (E_RNA) where: Base-Base interactions energy: -87.663 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.657 local terms energy: -131.807111 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.307 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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -190.723001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.723001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.723001 (E_RNA) where: Base-Base interactions energy: -73.888 where: short stacking energy: -64.655 Base-Backbone interact. energy: -1.170 local terms energy: -115.665198 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -18.848 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -795.539412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.539412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.539412 (E_RNA) where: Base-Base interactions energy: -547.719 where: short stacking energy: -234.595 Base-Backbone interact. energy: -0.203 local terms energy: -247.617791 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -64.314 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: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -753.904438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.904438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.904438 (E_RNA) where: Base-Base interactions energy: -512.897 where: short stacking energy: -233.675 Base-Backbone interact. energy: -0.057 local terms energy: -240.950671 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -31.368 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: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -723.184790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.184790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.184790 (E_RNA) where: Base-Base interactions energy: -476.519 where: short stacking energy: -235.710 Base-Backbone interact. energy: -0.313 local terms energy: -246.352980 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -67.918 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -652.006358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.006358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.006358 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -186.561 Base-Backbone interact. energy: -1.350 local terms energy: -208.983641 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -22.118 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: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -568.503694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.503694 (E_RNA) where: Base-Base interactions energy: -358.507 where: short stacking energy: -180.774 Base-Backbone interact. energy: -0.196 local terms energy: -209.799873 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -581.743574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.743574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743574 (E_RNA) where: Base-Base interactions energy: -386.690 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.707 local terms energy: -194.345859 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -42.292 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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -413.794374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.794374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.794374 (E_RNA) where: Base-Base interactions energy: -251.491 where: short stacking energy: -127.226 Base-Backbone interact. energy: -0.950 local terms energy: -161.353416 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -12.235 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: 424 Temperature: 1.250000 Total energy: -369.984072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.984072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.984072 (E_RNA) where: Base-Base interactions energy: -210.475 where: short stacking energy: -125.048 Base-Backbone interact. energy: -0.888 local terms energy: -158.620801 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -20.877 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: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -226.241154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.241154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.241154 (E_RNA) where: Base-Base interactions energy: -101.094 where: short stacking energy: -97.871 Base-Backbone interact. energy: -0.426 local terms energy: -124.720674 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -203.560295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.560295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.560295 (E_RNA) where: Base-Base interactions energy: -80.176 where: short stacking energy: -52.566 Base-Backbone interact. energy: 1.303 local terms energy: -124.687325 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: 6.965 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -785.056494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.056494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.056494 (E_RNA) where: Base-Base interactions energy: -551.322 where: short stacking energy: -228.611 Base-Backbone interact. energy: 0.113 local terms energy: -233.847555 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -770.389912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.389912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.389912 (E_RNA) where: Base-Base interactions energy: -522.517 where: short stacking energy: -243.335 Base-Backbone interact. energy: -0.505 local terms energy: -247.367382 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -720.452583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.452583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.452583 (E_RNA) where: Base-Base interactions energy: -476.030 where: short stacking energy: -233.801 Base-Backbone interact. energy: -0.052 local terms energy: -244.370876 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -78.996 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -678.182270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.182270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.182270 (E_RNA) where: Base-Base interactions energy: -454.330 where: short stacking energy: -201.528 Base-Backbone interact. energy: -0.393 local terms energy: -223.458709 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -58.229 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -558.306720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.306720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306720 (E_RNA) where: Base-Base interactions energy: -363.089 where: short stacking energy: -185.634 Base-Backbone interact. energy: -0.375 local terms energy: -194.842553 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -42.416 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: 425 Temperature: 1.150000 Total energy: -594.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.662863 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -172.782 Base-Backbone interact. energy: -2.312 local terms energy: -187.827867 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -410.276977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.276977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.276977 (E_RNA) where: Base-Base interactions energy: -247.958 where: short stacking energy: -126.450 Base-Backbone interact. energy: 1.091 local terms energy: -163.409737 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -369.791421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.791421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.791421 (E_RNA) where: Base-Base interactions energy: -201.606 where: short stacking energy: -124.479 Base-Backbone interact. energy: 0.819 local terms energy: -169.004501 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -26.007 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -216.037356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.037356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.037356 (E_RNA) where: Base-Base interactions energy: -80.467 where: short stacking energy: -66.656 Base-Backbone interact. energy: -1.260 local terms energy: -134.310332 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: 7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -191.387850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.387850 (E_RNA) where: Base-Base interactions energy: -78.392 where: short stacking energy: -52.461 Base-Backbone interact. energy: -0.697 local terms energy: -112.298673 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: 10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -785.504282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.504282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.504282 (E_RNA) where: Base-Base interactions energy: -562.500 where: short stacking energy: -233.401 Base-Backbone interact. energy: -0.245 local terms energy: -222.759501 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -66.443 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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -753.949963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.949963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.949963 (E_RNA) where: Base-Base interactions energy: -501.723 where: short stacking energy: -239.006 Base-Backbone interact. energy: -0.678 local terms energy: -251.548301 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -71.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -701.010978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.010978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.010978 (E_RNA) where: Base-Base interactions energy: -471.800 where: short stacking energy: -222.168 Base-Backbone interact. energy: -0.859 local terms energy: -228.351917 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -684.858128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.858128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.858128 (E_RNA) where: Base-Base interactions energy: -454.873 where: short stacking energy: -201.832 Base-Backbone interact. energy: -0.522 local terms energy: -229.463070 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -62.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -544.800660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.800660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.800660 (E_RNA) where: Base-Base interactions energy: -336.460 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.417 local terms energy: -207.923422 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -562.720154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720154 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -171.299 Base-Backbone interact. energy: -1.679 local terms energy: -186.037376 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -401.574392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.574392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.574392 (E_RNA) where: Base-Base interactions energy: -238.931 where: short stacking energy: -134.130 Base-Backbone interact. energy: 0.193 local terms energy: -162.836448 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -391.757765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.757765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.757765 (E_RNA) where: Base-Base interactions energy: -233.692 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.365 local terms energy: -157.700637 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -16.835 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -217.803008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.803008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.803008 (E_RNA) where: Base-Base interactions energy: -72.648 where: short stacking energy: -58.230 Base-Backbone interact. energy: -1.112 local terms energy: -144.042655 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -17.013 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: 426 Temperature: 1.350000 Total energy: -211.549135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.549135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.549135 (E_RNA) where: Base-Base interactions energy: -77.114 where: short stacking energy: -66.413 Base-Backbone interact. energy: -1.287 local terms energy: -133.147606 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -30.302 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: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -773.088686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.088686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.088686 (E_RNA) where: Base-Base interactions energy: -534.472 where: short stacking energy: -229.765 Base-Backbone interact. energy: -0.613 local terms energy: -238.003162 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -37.813 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -730.926772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.926772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.926772 (E_RNA) where: Base-Base interactions energy: -487.434 where: short stacking energy: -227.345 Base-Backbone interact. energy: -1.024 local terms energy: -242.467961 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -67.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -727.208393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.208393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.208393 (E_RNA) where: Base-Base interactions energy: -496.831 where: short stacking energy: -230.230 Base-Backbone interact. energy: -0.266 local terms energy: -230.111005 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -667.995190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.995190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.995190 (E_RNA) where: Base-Base interactions energy: -454.901 where: short stacking energy: -213.582 Base-Backbone interact. energy: -0.002 local terms energy: -213.092275 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -25.762 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -614.558269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.558269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.558269 (E_RNA) where: Base-Base interactions energy: -399.454 where: short stacking energy: -180.493 Base-Backbone interact. energy: -0.040 local terms energy: -215.064855 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -590.072663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.072663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072663 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -163.430 Base-Backbone interact. energy: 0.771 local terms energy: -175.065971 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -399.180423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.180423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.180423 (E_RNA) where: Base-Base interactions energy: -240.362 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.741 local terms energy: -158.076616 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -18.550 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -349.327035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.327035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.327035 (E_RNA) where: Base-Base interactions energy: -189.628 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.439 local terms energy: -159.259343 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -14.665 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -240.481373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.481373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.481373 (E_RNA) where: Base-Base interactions energy: -100.912 where: short stacking energy: -68.441 Base-Backbone interact. energy: -0.426 local terms energy: -139.142770 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: 5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -213.999688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.999688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.999688 (E_RNA) where: Base-Base interactions energy: -71.900 where: short stacking energy: -70.820 Base-Backbone interact. energy: 2.134 local terms energy: -144.233707 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -1.431 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: 428 Temperature: 0.900000 Total energy: -770.389055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.389055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.389055 (E_RNA) where: Base-Base interactions energy: -527.748 where: short stacking energy: -226.439 Base-Backbone interact. energy: 0.158 local terms energy: -242.798991 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -63.176 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -745.675775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.675775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.675775 (E_RNA) where: Base-Base interactions energy: -488.553 where: short stacking energy: -230.871 Base-Backbone interact. energy: -1.791 local terms energy: -255.331581 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -33.054 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: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -736.073519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.073519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.073519 (E_RNA) where: Base-Base interactions energy: -493.886 where: short stacking energy: -213.481 Base-Backbone interact. energy: -1.390 local terms energy: -240.797202 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -63.806 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -668.626439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.626439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.626439 (E_RNA) where: Base-Base interactions energy: -453.541 where: short stacking energy: -213.761 Base-Backbone interact. energy: -0.470 local terms energy: -214.615730 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -619.959306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.959306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.959306 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -185.995 Base-Backbone interact. energy: -0.956 local terms energy: -196.406032 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -39.353 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: 428 Temperature: 1.150000 Total energy: -598.866300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866300 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -186.760 Base-Backbone interact. energy: -0.438 local terms energy: -189.662855 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -370.173379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.173379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.173379 (E_RNA) where: Base-Base interactions energy: -212.158 where: short stacking energy: -119.423 Base-Backbone interact. energy: -1.069 local terms energy: -156.946814 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -296.271294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.271294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.271294 (E_RNA) where: Base-Base interactions energy: -153.507 where: short stacking energy: -102.820 Base-Backbone interact. energy: -2.092 local terms energy: -140.672940 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -25.647 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: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -221.818779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.818779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.818779 (E_RNA) where: Base-Base interactions energy: -75.531 where: short stacking energy: -49.270 Base-Backbone interact. energy: 1.174 local terms energy: -147.462497 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -205.299066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.299066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.299066 (E_RNA) where: Base-Base interactions energy: -72.503 where: short stacking energy: -59.907 Base-Backbone interact. energy: 0.092 local terms energy: -132.887287 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -789.384460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.384460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.384460 (E_RNA) where: Base-Base interactions energy: -538.770 where: short stacking energy: -231.118 Base-Backbone interact. energy: -0.155 local terms energy: -250.458952 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -71.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -729.496642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.496642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.496642 (E_RNA) where: Base-Base interactions energy: -487.648 where: short stacking energy: -231.327 Base-Backbone interact. energy: -0.351 local terms energy: -241.497467 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -741.063821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.063821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.063821 (E_RNA) where: Base-Base interactions energy: -501.067 where: short stacking energy: -228.399 Base-Backbone interact. energy: -0.863 local terms energy: -239.134240 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -72.988 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -670.276994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.276994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.276994 (E_RNA) where: Base-Base interactions energy: -451.493 where: short stacking energy: -194.949 Base-Backbone interact. energy: 1.317 local terms energy: -220.101009 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -612.112075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.112075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.112075 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.267 local terms energy: -215.732735 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -44.967 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -586.531563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.531563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531563 (E_RNA) where: Base-Base interactions energy: -380.717 where: short stacking energy: -181.612 Base-Backbone interact. energy: -0.182 local terms energy: -205.632382 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -390.037219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.037219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.037219 (E_RNA) where: Base-Base interactions energy: -228.580 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.898 local terms energy: -160.559667 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -280.447791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.447791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.447791 (E_RNA) where: Base-Base interactions energy: -153.956 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.822 local terms energy: -125.669599 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -236.156788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.156788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.156788 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -66.811 Base-Backbone interact. energy: -2.629 local terms energy: -138.184846 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -216.348674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.348674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.348674 (E_RNA) where: Base-Base interactions energy: -88.016 where: short stacking energy: -81.796 Base-Backbone interact. energy: -0.400 local terms energy: -127.932757 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -789.827489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.827489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.827489 (E_RNA) where: Base-Base interactions energy: -543.178 where: short stacking energy: -232.487 Base-Backbone interact. energy: -0.826 local terms energy: -245.824044 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -62.142 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: 430 Temperature: 0.950000 Total energy: -730.511766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.511766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.511766 (E_RNA) where: Base-Base interactions energy: -480.301 where: short stacking energy: -219.120 Base-Backbone interact. energy: -0.951 local terms energy: -249.259203 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -69.374 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -731.842944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.842944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.842944 (E_RNA) where: Base-Base interactions energy: -493.454 where: short stacking energy: -227.225 Base-Backbone interact. energy: 0.236 local terms energy: -238.625912 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -666.661091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.661091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.661091 (E_RNA) where: Base-Base interactions energy: -449.570 where: short stacking energy: -208.427 Base-Backbone interact. energy: -0.862 local terms energy: -216.229455 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -650.535218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.535218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.535218 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -200.052 Base-Backbone interact. energy: -0.005 local terms energy: -226.916981 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -58.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -580.434750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434750 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.184 local terms energy: -185.129490 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -37.193 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -376.268680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.268680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.268680 (E_RNA) where: Base-Base interactions energy: -218.844 where: short stacking energy: -118.166 Base-Backbone interact. energy: 2.888 local terms energy: -160.312550 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -18.246 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -300.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.612623 (E_RNA) where: Base-Base interactions energy: -166.013 where: short stacking energy: -82.793 Base-Backbone interact. energy: -1.023 local terms energy: -133.576696 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -221.985484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.985484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.985484 (E_RNA) where: Base-Base interactions energy: -92.417 where: short stacking energy: -74.749 Base-Backbone interact. energy: -0.785 local terms energy: -128.783026 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -214.958611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.958611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.958611 (E_RNA) where: Base-Base interactions energy: -67.959 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.785 local terms energy: -146.215172 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: 0.098 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -790.278476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.278476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.278476 (E_RNA) where: Base-Base interactions energy: -552.310 where: short stacking energy: -235.577 Base-Backbone interact. energy: -0.335 local terms energy: -237.634077 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -66.062 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -726.800423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.800423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.800423 (E_RNA) where: Base-Base interactions energy: -488.164 where: short stacking energy: -236.390 Base-Backbone interact. energy: -1.731 local terms energy: -236.905423 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -40.858 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: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -745.105715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.105715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.105715 (E_RNA) where: Base-Base interactions energy: -513.935 where: short stacking energy: -234.244 Base-Backbone interact. energy: -0.630 local terms energy: -230.540475 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -68.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -659.269819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.269819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.269819 (E_RNA) where: Base-Base interactions energy: -448.042 where: short stacking energy: -210.754 Base-Backbone interact. energy: 1.107 local terms energy: -212.335325 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -648.374565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.374565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.374565 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -199.709 Base-Backbone interact. energy: 1.190 local terms energy: -209.459991 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -56.101 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -596.364904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.364904 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -176.066 Base-Backbone interact. energy: -1.060 local terms energy: -203.340950 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -366.360464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.360464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.360464 (E_RNA) where: Base-Base interactions energy: -184.316 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.735 local terms energy: -181.309852 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -19.714 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -231.517024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.517024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.517024 (E_RNA) where: Base-Base interactions energy: -99.255 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.476 local terms energy: -131.785957 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: 5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -218.985991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.985991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.985991 (E_RNA) where: Base-Base interactions energy: -94.034 where: short stacking energy: -78.293 Base-Backbone interact. energy: 0.262 local terms energy: -125.214237 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -222.550902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.550902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.550902 (E_RNA) where: Base-Base interactions energy: -101.046 where: short stacking energy: -66.744 Base-Backbone interact. energy: -1.391 local terms energy: -120.113138 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -722.250585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.250585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.250585 (E_RNA) where: Base-Base interactions energy: -493.140 where: short stacking energy: -232.177 Base-Backbone interact. energy: -0.529 local terms energy: -228.581635 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -64.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -782.936475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.936475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.936475 (E_RNA) where: Base-Base interactions energy: -547.498 where: short stacking energy: -242.256 Base-Backbone interact. energy: -0.127 local terms energy: -235.312300 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -71.004 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -726.144123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.144123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.144123 (E_RNA) where: Base-Base interactions energy: -497.491 where: short stacking energy: -218.482 Base-Backbone interact. energy: -0.117 local terms energy: -228.536401 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -67.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -664.080333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.080333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.080333 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -210.544 Base-Backbone interact. energy: 1.414 local terms energy: -225.884161 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -658.988771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.988771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.988771 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -178.543 Base-Backbone interact. energy: -0.610 local terms energy: -215.125502 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -562.923918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.923918 (E_RNA) where: Base-Base interactions energy: -366.733 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.288 local terms energy: -195.902689 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -350.903667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.903667 (E_RNA) where: Base-Base interactions energy: -189.490 where: short stacking energy: -109.100 Base-Backbone interact. energy: 3.571 local terms energy: -164.984338 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -217.949775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.949775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.949775 (E_RNA) where: Base-Base interactions energy: -66.266 where: short stacking energy: -56.503 Base-Backbone interact. energy: -1.527 local terms energy: -150.157019 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -205.136728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.136728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.136728 (E_RNA) where: Base-Base interactions energy: -72.567 where: short stacking energy: -60.743 Base-Backbone interact. energy: -1.525 local terms energy: -131.044177 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: 3.204 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -212.119614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.119614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.119614 (E_RNA) where: Base-Base interactions energy: -74.587 where: short stacking energy: -70.706 Base-Backbone interact. energy: 0.818 local terms energy: -138.350625 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.989 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -742.772737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.772737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.772737 (E_RNA) where: Base-Base interactions energy: -497.022 where: short stacking energy: -224.358 Base-Backbone interact. energy: -0.131 local terms energy: -245.620248 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -774.925625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.925625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.925625 (E_RNA) where: Base-Base interactions energy: -534.623 where: short stacking energy: -230.003 Base-Backbone interact. energy: 0.228 local terms energy: -240.529896 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -72.199 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: 433 Temperature: 1.000000 Total energy: -729.300278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.300278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.300278 (E_RNA) where: Base-Base interactions energy: -501.257 where: short stacking energy: -236.359 Base-Backbone interact. energy: -0.427 local terms energy: -227.615659 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -671.353218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.353218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.353218 (E_RNA) where: Base-Base interactions energy: -451.590 where: short stacking energy: -196.617 Base-Backbone interact. energy: -0.415 local terms energy: -219.348066 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -55.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -655.191133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.191133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.191133 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -204.847 Base-Backbone interact. energy: 0.152 local terms energy: -212.120136 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -569.309838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.309838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309838 (E_RNA) where: Base-Base interactions energy: -388.001 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.346 local terms energy: -180.962589 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -38.806 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -367.001442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.001442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.001442 (E_RNA) where: Base-Base interactions energy: -200.135 where: short stacking energy: -118.330 Base-Backbone interact. energy: -1.089 local terms energy: -165.777436 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -216.791728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.791728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.791728 (E_RNA) where: Base-Base interactions energy: -87.977 where: short stacking energy: -74.357 Base-Backbone interact. energy: -0.813 local terms energy: -128.001756 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: 5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -264.944581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.944581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.944581 (E_RNA) where: Base-Base interactions energy: -118.079 where: short stacking energy: -84.492 Base-Backbone interact. energy: 3.977 local terms energy: -150.842325 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -199.113265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.113265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.113265 (E_RNA) where: Base-Base interactions energy: -99.667 where: short stacking energy: -88.535 Base-Backbone interact. energy: -0.745 local terms energy: -98.701293 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: 0.770 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -795.811268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.811268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.811268 (E_RNA) where: Base-Base interactions energy: -547.279 where: short stacking energy: -239.707 Base-Backbone interact. energy: -1.078 local terms energy: -247.454120 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -32.131 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -723.504582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.504582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.504582 (E_RNA) where: Base-Base interactions energy: -491.441 where: short stacking energy: -221.177 Base-Backbone interact. energy: 1.652 local terms energy: -233.715617 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -59.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -728.517477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.517477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.517477 (E_RNA) where: Base-Base interactions energy: -509.372 where: short stacking energy: -223.003 Base-Backbone interact. energy: 0.432 local terms energy: -219.576981 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -61.420 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: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -640.738969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.738969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.738969 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -177.607 Base-Backbone interact. energy: -1.281 local terms energy: -212.010748 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -617.127171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.127171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.127171 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -189.711 Base-Backbone interact. energy: -0.876 local terms energy: -212.572556 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -52.498 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -572.947410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.947410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.947410 (E_RNA) where: Base-Base interactions energy: -378.179 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.036 local terms energy: -194.732585 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -42.280 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -462.737990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.737990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.737990 (E_RNA) where: Base-Base interactions energy: -298.291 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.815 local terms energy: -163.632258 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -230.988150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.988150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.988150 (E_RNA) where: Base-Base interactions energy: -102.920 where: short stacking energy: -66.127 Base-Backbone interact. energy: -0.530 local terms energy: -127.537800 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -231.904061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.904061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.904061 (E_RNA) where: Base-Base interactions energy: -88.967 where: short stacking energy: -76.236 Base-Backbone interact. energy: 1.482 local terms energy: -144.419000 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -209.286687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.286687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.286687 (E_RNA) where: Base-Base interactions energy: -84.230 where: short stacking energy: -71.115 Base-Backbone interact. energy: 0.377 local terms energy: -125.434366 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -787.145364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.145364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.145364 (E_RNA) where: Base-Base interactions energy: -542.055 where: short stacking energy: -248.843 Base-Backbone interact. energy: -0.233 local terms energy: -244.857163 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -754.415991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.415991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.415991 (E_RNA) where: Base-Base interactions energy: -519.193 where: short stacking energy: -225.455 Base-Backbone interact. energy: -0.015 local terms energy: -235.208081 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -713.684658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.684658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.684658 (E_RNA) where: Base-Base interactions energy: -479.058 where: short stacking energy: -216.848 Base-Backbone interact. energy: -0.556 local terms energy: -234.070519 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -33.744 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -653.426115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.426115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.426115 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -180.185 Base-Backbone interact. energy: -0.607 local terms energy: -225.470932 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -665.968815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.968815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.968815 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -210.161 Base-Backbone interact. energy: 0.717 local terms energy: -234.094518 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -536.420372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.420372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420372 (E_RNA) where: Base-Base interactions energy: -347.269 where: short stacking energy: -159.669 Base-Backbone interact. energy: -1.323 local terms energy: -187.827784 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -472.006311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.006311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.006311 (E_RNA) where: Base-Base interactions energy: -290.260 where: short stacking energy: -149.406 Base-Backbone interact. energy: 2.934 local terms energy: -184.680168 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -37.942 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -233.134017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.134017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.134017 (E_RNA) where: Base-Base interactions energy: -76.074 where: short stacking energy: -70.717 Base-Backbone interact. energy: 1.330 local terms energy: -158.389335 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -2.762 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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -214.502315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.502315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.502315 (E_RNA) where: Base-Base interactions energy: -85.242 where: short stacking energy: -70.006 Base-Backbone interact. energy: 1.331 local terms energy: -130.591266 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -204.353539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.353539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.353539 (E_RNA) where: Base-Base interactions energy: -83.399 where: short stacking energy: -58.460 Base-Backbone interact. energy: -2.710 local terms energy: -118.243788 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -797.545910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.545910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.545910 (E_RNA) where: Base-Base interactions energy: -550.412 where: short stacking energy: -240.812 Base-Backbone interact. energy: -0.868 local terms energy: -246.265882 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -73.175 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: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -750.219064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.219064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.219064 (E_RNA) where: Base-Base interactions energy: -519.881 where: short stacking energy: -240.991 Base-Backbone interact. energy: -1.092 local terms energy: -229.246604 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -63.685 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -691.295250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.295250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.295250 (E_RNA) where: Base-Base interactions energy: -476.306 where: short stacking energy: -208.800 Base-Backbone interact. energy: -1.156 local terms energy: -213.833333 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -673.568524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.568524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.568524 (E_RNA) where: Base-Base interactions energy: -467.188 where: short stacking energy: -224.496 Base-Backbone interact. energy: 0.675 local terms energy: -207.055595 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -677.226262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.226262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.226262 (E_RNA) where: Base-Base interactions energy: -453.145 where: short stacking energy: -212.036 Base-Backbone interact. energy: 0.662 local terms energy: -224.742777 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -61.672 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: 436 Temperature: 1.150000 Total energy: -531.730745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.730745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730745 (E_RNA) where: Base-Base interactions energy: -333.358 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.919 local terms energy: -197.454436 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -505.974959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.974959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.974959 (E_RNA) where: Base-Base interactions energy: -329.937 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.959 local terms energy: -175.078482 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -226.361363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.361363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.361363 (E_RNA) where: Base-Base interactions energy: -81.928 where: short stacking energy: -80.244 Base-Backbone interact. energy: 0.225 local terms energy: -144.659149 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -223.142329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.142329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.142329 (E_RNA) where: Base-Base interactions energy: -77.938 where: short stacking energy: -54.909 Base-Backbone interact. energy: -0.954 local terms energy: -144.250928 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -28.412 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: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -204.923037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.923037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.923037 (E_RNA) where: Base-Base interactions energy: -79.075 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.391 local terms energy: -125.457502 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -20.830 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: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -798.352443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.352443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.352443 (E_RNA) where: Base-Base interactions energy: -540.649 where: short stacking energy: -232.029 Base-Backbone interact. energy: -0.477 local terms energy: -257.226540 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -72.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -768.022693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.022693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.022693 (E_RNA) where: Base-Base interactions energy: -516.566 where: short stacking energy: -239.429 Base-Backbone interact. energy: -0.637 local terms energy: -250.819056 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -695.238210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.238210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.238210 (E_RNA) where: Base-Base interactions energy: -476.027 where: short stacking energy: -202.402 Base-Backbone interact. energy: 0.950 local terms energy: -220.161378 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -663.238716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.238716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.238716 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -209.988 Base-Backbone interact. energy: 0.193 local terms energy: -233.876564 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -64.452 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -673.769676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.769676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.769676 (E_RNA) where: Base-Base interactions energy: -451.563 where: short stacking energy: -212.180 Base-Backbone interact. energy: -2.237 local terms energy: -219.969569 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -553.028034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.028034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028034 (E_RNA) where: Base-Base interactions energy: -365.232 where: short stacking energy: -186.225 Base-Backbone interact. energy: -0.094 local terms energy: -187.701917 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -541.725933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.725933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.725933 (E_RNA) where: Base-Base interactions energy: -357.292 where: short stacking energy: -177.186 Base-Backbone interact. energy: 0.408 local terms energy: -184.841503 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -40.563 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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -246.854303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.854303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.854303 (E_RNA) where: Base-Base interactions energy: -93.359 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.030 local terms energy: -153.465347 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -4.158 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -219.817875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.817875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.817875 (E_RNA) where: Base-Base interactions energy: -65.495 where: short stacking energy: -55.891 Base-Backbone interact. energy: -1.169 local terms energy: -153.153976 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -0.017 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -213.875804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.875804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.875804 (E_RNA) where: Base-Base interactions energy: -88.494 where: short stacking energy: -69.819 Base-Backbone interact. energy: -1.007 local terms energy: -124.375273 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -2.391 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: 438 Temperature: 0.900000 Total energy: -816.171971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.171971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.171971 (E_RNA) where: Base-Base interactions energy: -548.856 where: short stacking energy: -252.641 Base-Backbone interact. energy: -0.278 local terms energy: -267.038285 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -76.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -755.285078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.285078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.285078 (E_RNA) where: Base-Base interactions energy: -509.259 where: short stacking energy: -222.074 Base-Backbone interact. energy: 0.425 local terms energy: -246.451843 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -702.908188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.908188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.908188 (E_RNA) where: Base-Base interactions energy: -465.126 where: short stacking energy: -217.399 Base-Backbone interact. energy: -1.265 local terms energy: -236.517392 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -62.849 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -691.944636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.944636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.944636 (E_RNA) where: Base-Base interactions energy: -458.214 where: short stacking energy: -225.374 Base-Backbone interact. energy: -0.742 local terms energy: -232.988439 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -676.981392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.981392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.981392 (E_RNA) where: Base-Base interactions energy: -460.882 where: short stacking energy: -218.468 Base-Backbone interact. energy: 0.147 local terms energy: -216.245585 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -58.475 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: 438 Temperature: 1.150000 Total energy: -585.488234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.488234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488234 (E_RNA) where: Base-Base interactions energy: -367.752 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.806 local terms energy: -216.930193 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -521.636576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.636576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.636576 (E_RNA) where: Base-Base interactions energy: -325.990 where: short stacking energy: -155.381 Base-Backbone interact. energy: 3.289 local terms energy: -198.935041 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -253.295273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.295273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.295273 (E_RNA) where: Base-Base interactions energy: -111.559 where: short stacking energy: -72.409 Base-Backbone interact. energy: -1.093 local terms energy: -140.643680 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -222.682554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.682554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.682554 (E_RNA) where: Base-Base interactions energy: -88.617 where: short stacking energy: -76.404 Base-Backbone interact. energy: -1.026 local terms energy: -133.038874 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: 6.619 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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -229.568637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.568637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.568637 (E_RNA) where: Base-Base interactions energy: -90.425 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.416 local terms energy: -138.727231 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -7.529 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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -799.810821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.810821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.810821 (E_RNA) where: Base-Base interactions energy: -550.313 where: short stacking energy: -255.474 Base-Backbone interact. energy: -0.129 local terms energy: -249.368131 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -77.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -751.687890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.687890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.687890 (E_RNA) where: Base-Base interactions energy: -506.307 where: short stacking energy: -235.655 Base-Backbone interact. energy: 0.769 local terms energy: -246.149681 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -709.246664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.246664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.246664 (E_RNA) where: Base-Base interactions energy: -481.673 where: short stacking energy: -209.675 Base-Backbone interact. energy: -0.937 local terms energy: -226.636657 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -667.998586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.998586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.998586 (E_RNA) where: Base-Base interactions energy: -454.392 where: short stacking energy: -203.316 Base-Backbone interact. energy: -0.322 local terms energy: -213.284797 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -671.622655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.622655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.622655 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -207.615 Base-Backbone interact. energy: -1.058 local terms energy: -227.925342 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -62.848 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: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -546.108235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.108235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.108235 (E_RNA) where: Base-Base interactions energy: -360.998 where: short stacking energy: -168.677 Base-Backbone interact. energy: 0.188 local terms energy: -185.298740 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -512.576750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.576750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.576750 (E_RNA) where: Base-Base interactions energy: -341.608 where: short stacking energy: -157.749 Base-Backbone interact. energy: 1.782 local terms energy: -172.750953 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -250.080123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.080123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.080123 (E_RNA) where: Base-Base interactions energy: -114.812 where: short stacking energy: -67.270 Base-Backbone interact. energy: -0.997 local terms energy: -134.271714 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -238.323870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.323870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.323870 (E_RNA) where: Base-Base interactions energy: -93.918 where: short stacking energy: -70.965 Base-Backbone interact. energy: -1.854 local terms energy: -142.552052 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -212.540970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.540970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.540970 (E_RNA) where: Base-Base interactions energy: -106.196 where: short stacking energy: -69.255 Base-Backbone interact. energy: 0.798 local terms energy: -107.143492 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -17.734 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -803.855947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.855947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.855947 (E_RNA) where: Base-Base interactions energy: -557.428 where: short stacking energy: -247.850 Base-Backbone interact. energy: -1.027 local terms energy: -245.401412 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -74.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -747.799921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.799921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.799921 (E_RNA) where: Base-Base interactions energy: -505.984 where: short stacking energy: -230.240 Base-Backbone interact. energy: -0.123 local terms energy: -241.692624 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -723.325270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.325270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.325270 (E_RNA) where: Base-Base interactions energy: -492.283 where: short stacking energy: -217.499 Base-Backbone interact. energy: -0.708 local terms energy: -230.334213 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -667.210347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.210347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.210347 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -210.393 Base-Backbone interact. energy: 0.142 local terms energy: -227.238456 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -58.411 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -647.844133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.844133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.844133 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -190.360 Base-Backbone interact. energy: -2.013 local terms energy: -217.637177 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -69.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -567.747064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.747064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747064 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -158.228 Base-Backbone interact. energy: 0.344 local terms energy: -194.544967 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -531.431729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.431729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.431729 (E_RNA) where: Base-Base interactions energy: -336.052 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.468 local terms energy: -194.911640 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -234.926131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.926131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.926131 (E_RNA) where: Base-Base interactions energy: -88.159 where: short stacking energy: -79.428 Base-Backbone interact. energy: 0.454 local terms energy: -147.220946 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -246.601958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.601958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.601958 (E_RNA) where: Base-Base interactions energy: -113.850 where: short stacking energy: -76.982 Base-Backbone interact. energy: -1.338 local terms energy: -131.413292 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -235.834519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.834519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.834519 (E_RNA) where: Base-Base interactions energy: -107.288 where: short stacking energy: -74.779 Base-Backbone interact. energy: 0.251 local terms energy: -128.798188 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -8.181 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -790.568060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.568060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.568060 (E_RNA) where: Base-Base interactions energy: -530.380 where: short stacking energy: -247.345 Base-Backbone interact. energy: -0.246 local terms energy: -259.942129 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -81.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -752.927819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.927819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.927819 (E_RNA) where: Base-Base interactions energy: -516.506 where: short stacking energy: -220.656 Base-Backbone interact. energy: -0.194 local terms energy: -236.227707 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -60.647 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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -728.228498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.228498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.228498 (E_RNA) where: Base-Base interactions energy: -495.616 where: short stacking energy: -220.350 Base-Backbone interact. energy: 4.146 local terms energy: -236.758712 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -29.557 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -664.257858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.257858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.257858 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -198.979 Base-Backbone interact. energy: -0.674 local terms energy: -223.236674 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -624.657119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.657119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.657119 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -197.125 Base-Backbone interact. energy: -0.796 local terms energy: -218.479853 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -607.449154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.449154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.449154 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.201 local terms energy: -200.397860 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -535.131009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.131009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.131009 (E_RNA) where: Base-Base interactions energy: -333.151 where: short stacking energy: -166.091 Base-Backbone interact. energy: 0.078 local terms energy: -202.057645 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.096 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: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -249.252149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.252149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.252149 (E_RNA) where: Base-Base interactions energy: -113.452 where: short stacking energy: -57.952 Base-Backbone interact. energy: -0.466 local terms energy: -135.334377 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: 4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -220.855505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.855505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.855505 (E_RNA) where: Base-Base interactions energy: -95.504 where: short stacking energy: -94.917 Base-Backbone interact. energy: 2.355 local terms energy: -127.706046 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -222.184283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.184283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.184283 (E_RNA) where: Base-Base interactions energy: -87.693 where: short stacking energy: -58.992 Base-Backbone interact. energy: -1.280 local terms energy: -133.211283 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: 2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -803.924168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.924168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.924168 (E_RNA) where: Base-Base interactions energy: -549.814 where: short stacking energy: -250.241 Base-Backbone interact. energy: -0.026 local terms energy: -254.084749 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -748.514072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.514072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.514072 (E_RNA) where: Base-Base interactions energy: -513.925 where: short stacking energy: -218.180 Base-Backbone interact. energy: -1.711 local terms energy: -232.878836 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -65.667 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: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -701.095488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.095488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.095488 (E_RNA) where: Base-Base interactions energy: -467.768 where: short stacking energy: -217.663 Base-Backbone interact. energy: -0.133 local terms energy: -233.194144 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -64.371 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -688.275015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.275015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.275015 (E_RNA) where: Base-Base interactions energy: -461.269 where: short stacking energy: -196.294 Base-Backbone interact. energy: 1.019 local terms energy: -228.024857 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -648.881924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.881924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.881924 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -193.106 Base-Backbone interact. energy: -1.500 local terms energy: -225.977488 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -32.853 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: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -578.659784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.659784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.659784 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.552 local terms energy: -208.072625 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -485.114038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.114038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.114038 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.371 local terms energy: -171.316376 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -28.592 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: 442 Temperature: 1.250000 Total energy: -265.608285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.608285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.608285 (E_RNA) where: Base-Base interactions energy: -125.138 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.868 local terms energy: -139.602175 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -245.208590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.208590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.208590 (E_RNA) where: Base-Base interactions energy: -122.922 where: short stacking energy: -79.941 Base-Backbone interact. energy: 1.404 local terms energy: -123.690247 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -18.487 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -201.392649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.392649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.392649 (E_RNA) where: Base-Base interactions energy: -79.071 where: short stacking energy: -69.736 Base-Backbone interact. energy: -0.758 local terms energy: -121.563285 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: 7.607 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: 443 Temperature: 0.900000 Total energy: -803.815876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.815876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.815876 (E_RNA) where: Base-Base interactions energy: -540.208 where: short stacking energy: -246.631 Base-Backbone interact. energy: -0.006 local terms energy: -263.601663 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -78.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -751.888807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.888807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.888807 (E_RNA) where: Base-Base interactions energy: -513.210 where: short stacking energy: -229.409 Base-Backbone interact. energy: -0.587 local terms energy: -238.091258 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -714.902873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.902873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.902873 (E_RNA) where: Base-Base interactions energy: -484.860 where: short stacking energy: -210.076 Base-Backbone interact. energy: 0.323 local terms energy: -230.365356 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -694.835343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.835343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.835343 (E_RNA) where: Base-Base interactions energy: -474.308 where: short stacking energy: -207.635 Base-Backbone interact. energy: 0.537 local terms energy: -221.064487 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -673.250598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.250598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.250598 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -206.953 Base-Backbone interact. energy: -1.466 local terms energy: -235.740707 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -575.518334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518334 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -181.220 Base-Backbone interact. energy: -0.636 local terms energy: -192.647189 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -481.328131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.328131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.328131 (E_RNA) where: Base-Base interactions energy: -295.855 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.198 local terms energy: -185.275425 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -287.624414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.624414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.624414 (E_RNA) where: Base-Base interactions energy: -154.764 where: short stacking energy: -88.036 Base-Backbone interact. energy: 0.738 local terms energy: -133.598923 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.838 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -234.272328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.272328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.272328 (E_RNA) where: Base-Base interactions energy: -95.997 where: short stacking energy: -54.138 Base-Backbone interact. energy: -0.563 local terms energy: -137.711908 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: 2.426 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: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -205.124874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.124874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.124874 (E_RNA) where: Base-Base interactions energy: -76.646 where: short stacking energy: -56.423 Base-Backbone interact. energy: -0.063 local terms energy: -128.416662 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: 9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -792.832163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.832163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.832163 (E_RNA) where: Base-Base interactions energy: -550.355 where: short stacking energy: -239.148 Base-Backbone interact. energy: -0.428 local terms energy: -242.049544 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -721.983076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.983076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.983076 (E_RNA) where: Base-Base interactions energy: -491.754 where: short stacking energy: -208.431 Base-Backbone interact. energy: -1.088 local terms energy: -229.140896 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -703.606409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.606409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.606409 (E_RNA) where: Base-Base interactions energy: -461.686 where: short stacking energy: -213.126 Base-Backbone interact. energy: -1.237 local terms energy: -240.683400 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -68.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -668.973426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.973426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.973426 (E_RNA) where: Base-Base interactions energy: -449.566 where: short stacking energy: -196.733 Base-Backbone interact. energy: -0.302 local terms energy: -219.105025 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -641.621438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.621438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.621438 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -197.702 Base-Backbone interact. energy: -0.261 local terms energy: -227.395903 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -59.498 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: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -587.419723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419723 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -159.831 Base-Backbone interact. energy: -1.130 local terms energy: -204.559596 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -474.704253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.704253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.704253 (E_RNA) where: Base-Base interactions energy: -294.650 where: short stacking energy: -150.977 Base-Backbone interact. energy: 0.268 local terms energy: -180.321999 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -29.704 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -297.932794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.932794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.932794 (E_RNA) where: Base-Base interactions energy: -139.372 where: short stacking energy: -86.045 Base-Backbone interact. energy: 0.236 local terms energy: -158.796575 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -214.872871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.872871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.872871 (E_RNA) where: Base-Base interactions energy: -94.841 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.797 local terms energy: -119.234221 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: 3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -213.005623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.005623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.005623 (E_RNA) where: Base-Base interactions energy: -97.797 where: short stacking energy: -86.054 Base-Backbone interact. energy: 3.068 local terms energy: -118.276893 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -809.217476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.217476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.217476 (E_RNA) where: Base-Base interactions energy: -560.402 where: short stacking energy: -262.014 Base-Backbone interact. energy: -0.497 local terms energy: -248.317743 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -73.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -715.784314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.784314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.784314 (E_RNA) where: Base-Base interactions energy: -484.997 where: short stacking energy: -216.054 Base-Backbone interact. energy: -0.517 local terms energy: -230.270484 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -703.707974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.707974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.707974 (E_RNA) where: Base-Base interactions energy: -478.038 where: short stacking energy: -206.244 Base-Backbone interact. energy: -0.832 local terms energy: -224.838144 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -663.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.603926 (E_RNA) where: Base-Base interactions energy: -441.477 where: short stacking energy: -202.951 Base-Backbone interact. energy: -1.692 local terms energy: -220.434974 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -63.136 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: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -660.362834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.362834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.362834 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -201.583 Base-Backbone interact. energy: -0.647 local terms energy: -226.898858 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -62.897 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -593.835353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835353 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -176.994 Base-Backbone interact. energy: -0.292 local terms energy: -199.228065 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -511.896099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.896099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.896099 (E_RNA) where: Base-Base interactions energy: -333.367 where: short stacking energy: -157.268 Base-Backbone interact. energy: 1.582 local terms energy: -180.110974 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -277.981919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.981919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.981919 (E_RNA) where: Base-Base interactions energy: -135.565 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.395 local terms energy: -142.021711 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -7.425 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -213.733621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.733621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.733621 (E_RNA) where: Base-Base interactions energy: -84.433 where: short stacking energy: -71.639 Base-Backbone interact. energy: 3.216 local terms energy: -132.515924 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: 6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -201.101301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.101301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.101301 (E_RNA) where: Base-Base interactions energy: -78.421 where: short stacking energy: -53.145 Base-Backbone interact. energy: 0.350 local terms energy: -123.030186 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: 10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -798.673032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.673032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.673032 (E_RNA) where: Base-Base interactions energy: -551.721 where: short stacking energy: -250.958 Base-Backbone interact. energy: -1.354 local terms energy: -245.597261 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -74.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -716.612655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.612655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.612655 (E_RNA) where: Base-Base interactions energy: -472.012 where: short stacking energy: -219.758 Base-Backbone interact. energy: -1.047 local terms energy: -243.554284 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -725.941003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.941003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.941003 (E_RNA) where: Base-Base interactions energy: -496.393 where: short stacking energy: -225.000 Base-Backbone interact. energy: 4.767 local terms energy: -234.315655 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -65.364 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: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -658.785566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.785566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.785566 (E_RNA) where: Base-Base interactions energy: -451.843 where: short stacking energy: -191.639 Base-Backbone interact. energy: 0.260 local terms energy: -207.202587 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -542.620611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.620611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620611 (E_RNA) where: Base-Base interactions energy: -347.554 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.434 local terms energy: -194.631881 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -605.802149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.802149 (E_RNA) where: Base-Base interactions energy: -383.002 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.922 local terms energy: -221.878477 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -55.812 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -485.630908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.630908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.630908 (E_RNA) where: Base-Base interactions energy: -306.980 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.770 local terms energy: -177.880539 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -237.947539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.947539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.947539 (E_RNA) where: Base-Base interactions energy: -94.721 where: short stacking energy: -75.945 Base-Backbone interact. energy: 1.197 local terms energy: -144.423543 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -209.100899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.100899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.100899 (E_RNA) where: Base-Base interactions energy: -68.870 where: short stacking energy: -51.978 Base-Backbone interact. energy: -0.667 local terms energy: -139.564325 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: 4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -198.226249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.226249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.226249 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -53.771 Base-Backbone interact. energy: -1.441 local terms energy: -133.940217 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: 8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -785.290773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.290773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.290773 (E_RNA) where: Base-Base interactions energy: -532.500 where: short stacking energy: -232.271 Base-Backbone interact. energy: -0.268 local terms energy: -252.523252 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -32.563 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: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -748.626864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.626864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.626864 (E_RNA) where: Base-Base interactions energy: -503.551 where: short stacking energy: -224.419 Base-Backbone interact. energy: -0.948 local terms energy: -244.127777 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -66.508 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -710.568891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.568891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.568891 (E_RNA) where: Base-Base interactions energy: -465.581 where: short stacking energy: -213.436 Base-Backbone interact. energy: -0.693 local terms energy: -244.294320 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -73.237 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: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -685.290496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.290496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.290496 (E_RNA) where: Base-Base interactions energy: -451.151 where: short stacking energy: -205.008 Base-Backbone interact. energy: -0.260 local terms energy: -233.880390 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -36.166 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: 447 Temperature: 1.100000 Total energy: -532.971231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.971231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.971231 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -161.581 Base-Backbone interact. energy: -1.020 local terms energy: -186.278111 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -602.191399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.191399 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.769 local terms energy: -205.275619 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -482.434395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.434395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.434395 (E_RNA) where: Base-Base interactions energy: -304.861 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.159 local terms energy: -177.414008 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -26.449 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: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -256.112315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.112315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.112315 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -71.930 Base-Backbone interact. energy: -0.131 local terms energy: -162.430464 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -5.726 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -207.375895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.375895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.375895 (E_RNA) where: Base-Base interactions energy: -90.939 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.481 local terms energy: -115.955679 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -193.864247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.864247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.864247 (E_RNA) where: Base-Base interactions energy: -69.881 where: short stacking energy: -60.451 Base-Backbone interact. energy: -1.246 local terms energy: -122.737592 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -783.232917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.232917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.232917 (E_RNA) where: Base-Base interactions energy: -543.624 where: short stacking energy: -223.030 Base-Backbone interact. energy: 1.826 local terms energy: -241.434184 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -757.264246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.264246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.264246 (E_RNA) where: Base-Base interactions energy: -518.301 where: short stacking energy: -236.402 Base-Backbone interact. energy: 0.013 local terms energy: -238.975464 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -718.853237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.853237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.853237 (E_RNA) where: Base-Base interactions energy: -479.151 where: short stacking energy: -240.471 Base-Backbone interact. energy: -0.893 local terms energy: -238.809686 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -692.299270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.299270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.299270 (E_RNA) where: Base-Base interactions energy: -467.429 where: short stacking energy: -206.771 Base-Backbone interact. energy: 1.547 local terms energy: -226.417573 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -29.013 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -649.412417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.412417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.412417 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -197.334 Base-Backbone interact. energy: -0.638 local terms energy: -223.038512 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -58.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -545.241543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.241543 (E_RNA) where: Base-Base interactions energy: -348.936 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.412 local terms energy: -195.894309 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.418 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -490.684980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.684980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.684980 (E_RNA) where: Base-Base interactions energy: -311.710 where: short stacking energy: -138.955 Base-Backbone interact. energy: 5.042 local terms energy: -184.016738 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -31.046 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -303.141014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.141014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.141014 (E_RNA) where: Base-Base interactions energy: -147.351 where: short stacking energy: -91.416 Base-Backbone interact. energy: -1.980 local terms energy: -153.810518 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -12.124 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: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -209.077905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.077905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.077905 (E_RNA) where: Base-Base interactions energy: -66.519 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.455 local terms energy: -142.104194 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -2.492 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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -212.954634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.954634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.954634 (E_RNA) where: Base-Base interactions energy: -86.732 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.887 local terms energy: -125.336038 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -789.061299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.061299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.061299 (E_RNA) where: Base-Base interactions energy: -535.303 where: short stacking energy: -237.994 Base-Backbone interact. energy: 0.667 local terms energy: -254.424784 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -754.294912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.294912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.294912 (E_RNA) where: Base-Base interactions energy: -517.083 where: short stacking energy: -233.884 Base-Backbone interact. energy: 0.103 local terms energy: -237.314796 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -64.279 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -710.590959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.590959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.590959 (E_RNA) where: Base-Base interactions energy: -474.569 where: short stacking energy: -222.976 Base-Backbone interact. energy: 2.055 local terms energy: -238.077264 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -69.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -680.649959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.649959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.649959 (E_RNA) where: Base-Base interactions energy: -466.166 where: short stacking energy: -206.076 Base-Backbone interact. energy: -0.302 local terms energy: -214.181761 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -631.056978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.056978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.056978 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -195.570 Base-Backbone interact. energy: -0.766 local terms energy: -210.370333 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -542.571918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.571918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.571918 (E_RNA) where: Base-Base interactions energy: -340.644 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.743 local terms energy: -201.185189 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -540.052001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.052001 (E_RNA) where: Base-Base interactions energy: -356.344 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.319 local terms energy: -183.388592 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -257.037980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.037980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.037980 (E_RNA) where: Base-Base interactions energy: -114.778 where: short stacking energy: -86.704 Base-Backbone interact. energy: 1.383 local terms energy: -143.643512 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -213.476979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.476979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.476979 (E_RNA) where: Base-Base interactions energy: -86.399 where: short stacking energy: -67.096 Base-Backbone interact. energy: 2.170 local terms energy: -129.247600 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: 3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -206.997120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.997120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.997120 (E_RNA) where: Base-Base interactions energy: -84.933 where: short stacking energy: -70.830 Base-Backbone interact. energy: -0.314 local terms energy: -121.749333 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -11.092 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -786.450274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.450274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.450274 (E_RNA) where: Base-Base interactions energy: -537.331 where: short stacking energy: -225.478 Base-Backbone interact. energy: -0.412 local terms energy: -248.707793 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -760.194320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.194320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.194320 (E_RNA) where: Base-Base interactions energy: -522.287 where: short stacking energy: -234.945 Base-Backbone interact. energy: 0.179 local terms energy: -238.086734 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -67.096 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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -711.251665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.251665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.251665 (E_RNA) where: Base-Base interactions energy: -481.326 where: short stacking energy: -223.325 Base-Backbone interact. energy: 1.705 local terms energy: -231.629868 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -668.414310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.414310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.414310 (E_RNA) where: Base-Base interactions energy: -453.038 where: short stacking energy: -203.190 Base-Backbone interact. energy: 2.609 local terms energy: -217.985918 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -644.344630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.344630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.344630 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -194.274 Base-Backbone interact. energy: -1.690 local terms energy: -197.214521 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -543.510022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.510022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.510022 (E_RNA) where: Base-Base interactions energy: -350.971 where: short stacking energy: -176.517 Base-Backbone interact. energy: 3.102 local terms energy: -195.640170 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -40.862 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -500.857868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.857868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.857868 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -157.705 Base-Backbone interact. energy: 2.273 local terms energy: -163.910798 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -240.266401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.266401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.266401 (E_RNA) where: Base-Base interactions energy: -97.023 where: short stacking energy: -74.959 Base-Backbone interact. energy: -0.200 local terms energy: -143.043564 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -278.521034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.521034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.521034 (E_RNA) where: Base-Base interactions energy: -125.321 where: short stacking energy: -84.611 Base-Backbone interact. energy: -1.522 local terms energy: -151.678370 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -3.792 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: 450 Temperature: 1.350000 Total energy: -204.632999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.632999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.632999 (E_RNA) where: Base-Base interactions energy: -73.750 where: short stacking energy: -62.064 Base-Backbone interact. energy: -1.130 local terms energy: -129.752714 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: 0.827 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: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -806.901983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.901983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.901983 (E_RNA) where: Base-Base interactions energy: -541.542 where: short stacking energy: -241.652 Base-Backbone interact. energy: -0.642 local terms energy: -264.718153 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -79.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -725.134746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.134746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.134746 (E_RNA) where: Base-Base interactions energy: -485.040 where: short stacking energy: -230.009 Base-Backbone interact. energy: -0.811 local terms energy: -239.283267 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -741.399580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.399580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.399580 (E_RNA) where: Base-Base interactions energy: -509.670 where: short stacking energy: -227.969 Base-Backbone interact. energy: -0.776 local terms energy: -230.952713 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -67.963 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -671.574976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.574976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.574976 (E_RNA) where: Base-Base interactions energy: -452.460 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.313 local terms energy: -218.802314 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -55.216 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: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -656.101712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.101712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.101712 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -209.223 Base-Backbone interact. energy: -0.267 local terms energy: -221.598223 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -63.865 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -587.923767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923767 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -167.952 Base-Backbone interact. energy: 2.549 local terms energy: -192.741910 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -514.556722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.556722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556722 (E_RNA) where: Base-Base interactions energy: -336.358 where: short stacking energy: -165.923 Base-Backbone interact. energy: 0.760 local terms energy: -178.958237 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -260.863947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.863947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.863947 (E_RNA) where: Base-Base interactions energy: -121.924 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.969 local terms energy: -137.970841 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: 2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -214.696942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.696942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.696942 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.648 local terms energy: -145.323710 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -199.720083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.720083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.720083 (E_RNA) where: Base-Base interactions energy: -60.338 where: short stacking energy: -60.199 Base-Backbone interact. energy: -1.892 local terms energy: -137.490072 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: 2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -800.169170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.169170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.169170 (E_RNA) where: Base-Base interactions energy: -544.460 where: short stacking energy: -248.722 Base-Backbone interact. energy: -0.017 local terms energy: -255.692695 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -740.358145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.358145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.358145 (E_RNA) where: Base-Base interactions energy: -486.418 where: short stacking energy: -225.777 Base-Backbone interact. energy: -0.131 local terms energy: -253.808756 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -740.706545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.706545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.706545 (E_RNA) where: Base-Base interactions energy: -499.861 where: short stacking energy: -226.863 Base-Backbone interact. energy: -0.455 local terms energy: -240.390618 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -665.650845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.650845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.650845 (E_RNA) where: Base-Base interactions energy: -452.746 where: short stacking energy: -193.945 Base-Backbone interact. energy: -0.247 local terms energy: -212.657757 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -51.579 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: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -638.038562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.038562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.038562 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -195.089 Base-Backbone interact. energy: -1.063 local terms energy: -214.027274 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -578.066706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066706 (E_RNA) where: Base-Base interactions energy: -390.246 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.896 local terms energy: -186.924328 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -40.861 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -529.788263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.788263 (E_RNA) where: Base-Base interactions energy: -356.083 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.518 local terms energy: -173.187949 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -23.765 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -275.905863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.905863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.905863 (E_RNA) where: Base-Base interactions energy: -137.081 where: short stacking energy: -84.178 Base-Backbone interact. energy: 1.281 local terms energy: -140.105526 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -213.503640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.503640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.503640 (E_RNA) where: Base-Base interactions energy: -74.750 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.148 local terms energy: -138.606312 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -199.255492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.255492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.255492 (E_RNA) where: Base-Base interactions energy: -74.792 where: short stacking energy: -64.677 Base-Backbone interact. energy: -0.332 local terms energy: -124.131751 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: 5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -801.487787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.487787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.487787 (E_RNA) where: Base-Base interactions energy: -552.794 where: short stacking energy: -239.758 Base-Backbone interact. energy: -0.014 local terms energy: -248.679752 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -770.245715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.245715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.245715 (E_RNA) where: Base-Base interactions energy: -515.372 where: short stacking energy: -238.032 Base-Backbone interact. energy: -0.479 local terms energy: -254.394958 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -73.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -715.887896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.887896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.887896 (E_RNA) where: Base-Base interactions energy: -485.631 where: short stacking energy: -216.223 Base-Backbone interact. energy: -0.799 local terms energy: -229.457787 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -63.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -653.229128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.229128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.229128 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -179.469 Base-Backbone interact. energy: -0.351 local terms energy: -212.930872 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -628.828976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.828976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.828976 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -185.331 Base-Backbone interact. energy: -1.061 local terms energy: -207.354376 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -591.265969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.265969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.265969 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -169.653 Base-Backbone interact. energy: -1.079 local terms energy: -191.500183 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -43.946 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: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -499.573115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.573115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.573115 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -159.673 Base-Backbone interact. energy: 0.312 local terms energy: -179.116719 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -37.359 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: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -304.882419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.882419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.882419 (E_RNA) where: Base-Base interactions energy: -159.319 where: short stacking energy: -104.621 Base-Backbone interact. energy: -1.034 local terms energy: -144.529498 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -255.818788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.818788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.818788 (E_RNA) where: Base-Base interactions energy: -101.005 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.582 local terms energy: -154.231951 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -205.738312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.738312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.738312 (E_RNA) where: Base-Base interactions energy: -66.792 where: short stacking energy: -57.929 Base-Backbone interact. energy: -1.642 local terms energy: -137.304054 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: 4.933 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: 454 Temperature: 0.900000 Total energy: -778.332401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.332401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.332401 (E_RNA) where: Base-Base interactions energy: -522.826 where: short stacking energy: -232.858 Base-Backbone interact. energy: -0.320 local terms energy: -255.186728 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -73.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -758.684871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.684871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.684871 (E_RNA) where: Base-Base interactions energy: -505.618 where: short stacking energy: -238.898 Base-Backbone interact. energy: -1.456 local terms energy: -251.611298 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -73.539 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -687.002549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.002549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.002549 (E_RNA) where: Base-Base interactions energy: -463.506 where: short stacking energy: -206.771 Base-Backbone interact. energy: 0.950 local terms energy: -224.445800 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -690.522239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.522239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.522239 (E_RNA) where: Base-Base interactions energy: -469.284 where: short stacking energy: -214.657 Base-Backbone interact. energy: -0.452 local terms energy: -220.786818 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -64.579 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -638.625776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.625776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.625776 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -200.990 Base-Backbone interact. energy: -1.316 local terms energy: -215.757397 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -627.768611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.768611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.768611 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.579 local terms energy: -215.952305 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -510.895544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.895544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895544 (E_RNA) where: Base-Base interactions energy: -318.165 where: short stacking energy: -148.411 Base-Backbone interact. energy: -1.836 local terms energy: -190.894850 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -317.723773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.723773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.723773 (E_RNA) where: Base-Base interactions energy: -157.777 where: short stacking energy: -102.270 Base-Backbone interact. energy: -1.226 local terms energy: -158.720477 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.442 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: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -242.804238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.804238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.804238 (E_RNA) where: Base-Base interactions energy: -99.984 where: short stacking energy: -72.647 Base-Backbone interact. energy: 0.357 local terms energy: -143.176852 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -200.130435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.130435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.130435 (E_RNA) where: Base-Base interactions energy: -83.690 where: short stacking energy: -61.387 Base-Backbone interact. energy: -1.869 local terms energy: -114.571836 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: 7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -785.304251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.304251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.304251 (E_RNA) where: Base-Base interactions energy: -534.077 where: short stacking energy: -242.141 Base-Backbone interact. energy: -0.717 local terms energy: -250.510038 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -758.980963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.980963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.980963 (E_RNA) where: Base-Base interactions energy: -512.058 where: short stacking energy: -242.678 Base-Backbone interact. energy: -0.699 local terms energy: -246.223781 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -77.500 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: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -696.346168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.346168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.346168 (E_RNA) where: Base-Base interactions energy: -463.637 where: short stacking energy: -218.535 Base-Backbone interact. energy: -0.892 local terms energy: -231.817175 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -65.046 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -678.992304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.992304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.992304 (E_RNA) where: Base-Base interactions energy: -454.063 where: short stacking energy: -208.988 Base-Backbone interact. energy: -0.314 local terms energy: -224.614872 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -61.963 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -644.182928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.182928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.182928 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -200.099 Base-Backbone interact. energy: -0.173 local terms energy: -218.606518 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -498.026156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.026156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026156 (E_RNA) where: Base-Base interactions energy: -317.732 where: short stacking energy: -150.862 Base-Backbone interact. energy: -2.334 local terms energy: -177.960228 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -32.726 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -507.006619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.006619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.006619 (E_RNA) where: Base-Base interactions energy: -341.703 where: short stacking energy: -151.089 Base-Backbone interact. energy: 0.828 local terms energy: -166.131236 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -30.578 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -353.262598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.262598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.262598 (E_RNA) where: Base-Base interactions energy: -188.031 where: short stacking energy: -102.745 Base-Backbone interact. energy: 0.147 local terms energy: -165.377847 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -268.066865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.066865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.066865 (E_RNA) where: Base-Base interactions energy: -117.889 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.606 local terms energy: -149.571023 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -5.697 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -214.429768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.429768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.429768 (E_RNA) where: Base-Base interactions energy: -78.401 where: short stacking energy: -57.777 Base-Backbone interact. energy: 0.398 local terms energy: -136.426919 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -791.211105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.211105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.211105 (E_RNA) where: Base-Base interactions energy: -540.049 where: short stacking energy: -244.945 Base-Backbone interact. energy: -0.192 local terms energy: -250.969772 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -765.617005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.617005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.617005 (E_RNA) where: Base-Base interactions energy: -520.262 where: short stacking energy: -234.945 Base-Backbone interact. energy: 0.406 local terms energy: -245.760533 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -695.956265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.956265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.956265 (E_RNA) where: Base-Base interactions energy: -466.448 where: short stacking energy: -211.935 Base-Backbone interact. energy: -0.926 local terms energy: -228.582642 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -681.460308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.460308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.460308 (E_RNA) where: Base-Base interactions energy: -447.636 where: short stacking energy: -199.736 Base-Backbone interact. energy: 0.213 local terms energy: -234.036822 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -67.245 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -617.822151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.822151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.822151 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -182.814 Base-Backbone interact. energy: -1.351 local terms energy: -215.728379 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -483.788767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.788767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.788767 (E_RNA) where: Base-Base interactions energy: -297.682 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.227 local terms energy: -185.879977 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -24.822 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -502.230328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.230328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.230328 (E_RNA) where: Base-Base interactions energy: -316.187 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.450 local terms energy: -185.592912 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -351.640946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.640946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.640946 (E_RNA) where: Base-Base interactions energy: -183.924 where: short stacking energy: -103.208 Base-Backbone interact. energy: -0.059 local terms energy: -167.658392 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -232.564873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.564873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.564873 (E_RNA) where: Base-Base interactions energy: -86.454 where: short stacking energy: -62.917 Base-Backbone interact. energy: 0.234 local terms energy: -146.344141 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -2.219 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -227.818561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.818561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.818561 (E_RNA) where: Base-Base interactions energy: -115.884 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.752 local terms energy: -111.182434 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -21.824 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: 457 Temperature: 0.900000 Total energy: -777.271871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.271871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.271871 (E_RNA) where: Base-Base interactions energy: -538.692 where: short stacking energy: -233.534 Base-Backbone interact. energy: 0.100 local terms energy: -238.680082 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -35.650 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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -764.289040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.289040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.289040 (E_RNA) where: Base-Base interactions energy: -511.264 where: short stacking energy: -243.124 Base-Backbone interact. energy: -0.308 local terms energy: -252.717124 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -34.645 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -679.774228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.774228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.774228 (E_RNA) where: Base-Base interactions energy: -460.906 where: short stacking energy: -216.089 Base-Backbone interact. energy: 0.993 local terms energy: -219.861841 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -61.929 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -675.874096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.874096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.874096 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -191.797 Base-Backbone interact. energy: 0.069 local terms energy: -229.295720 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -57.043 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -599.613828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613828 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -194.394 Base-Backbone interact. energy: -0.115 local terms energy: -211.560285 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -488.718838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.718838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.718838 (E_RNA) where: Base-Base interactions energy: -308.622 where: short stacking energy: -126.746 Base-Backbone interact. energy: -0.038 local terms energy: -180.058308 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -479.801065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.801065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801065 (E_RNA) where: Base-Base interactions energy: -298.492 where: short stacking energy: -150.216 Base-Backbone interact. energy: 0.027 local terms energy: -181.336200 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -365.681484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.681484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.681484 (E_RNA) where: Base-Base interactions energy: -215.288 where: short stacking energy: -112.312 Base-Backbone interact. energy: -1.162 local terms energy: -149.231320 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -213.281315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.281315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.281315 (E_RNA) where: Base-Base interactions energy: -81.925 where: short stacking energy: -64.105 Base-Backbone interact. energy: 0.033 local terms energy: -131.389850 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -9.537 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -198.062286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.062286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.062286 (E_RNA) where: Base-Base interactions energy: -63.738 where: short stacking energy: -38.606 Base-Backbone interact. energy: 0.516 local terms energy: -134.840072 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: 2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -795.534218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.534218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.534218 (E_RNA) where: Base-Base interactions energy: -537.308 where: short stacking energy: -234.634 Base-Backbone interact. energy: -0.324 local terms energy: -257.902934 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -74.173 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: 458 Temperature: 0.950000 Total energy: -756.894204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.894204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.894204 (E_RNA) where: Base-Base interactions energy: -501.366 where: short stacking energy: -227.031 Base-Backbone interact. energy: 0.629 local terms energy: -256.157398 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -714.437649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.437649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.437649 (E_RNA) where: Base-Base interactions energy: -460.620 where: short stacking energy: -228.302 Base-Backbone interact. energy: -1.542 local terms energy: -252.275194 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -71.409 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -676.996969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.996969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.996969 (E_RNA) where: Base-Base interactions energy: -456.608 where: short stacking energy: -206.953 Base-Backbone interact. energy: -0.635 local terms energy: -219.754465 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -509.430212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.430212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.430212 (E_RNA) where: Base-Base interactions energy: -310.205 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.842 local terms energy: -198.383162 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -591.897015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.897015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.897015 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -181.915 Base-Backbone interact. energy: -0.890 local terms energy: -205.568277 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -468.405653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.405653 (E_RNA) where: Base-Base interactions energy: -305.251 where: short stacking energy: -144.302 Base-Backbone interact. energy: -1.813 local terms energy: -161.341736 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -34.952 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -403.263896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.263896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.263896 (E_RNA) where: Base-Base interactions energy: -247.579 where: short stacking energy: -125.960 Base-Backbone interact. energy: -0.399 local terms energy: -155.285535 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -227.353231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.353231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.353231 (E_RNA) where: Base-Base interactions energy: -110.161 where: short stacking energy: -76.224 Base-Backbone interact. energy: -0.632 local terms energy: -116.560497 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: 5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -210.152200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.152200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.152200 (E_RNA) where: Base-Base interactions energy: -80.085 where: short stacking energy: -76.715 Base-Backbone interact. energy: -0.337 local terms energy: -129.729450 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -791.009314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.009314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.009314 (E_RNA) where: Base-Base interactions energy: -531.295 where: short stacking energy: -238.396 Base-Backbone interact. energy: -0.025 local terms energy: -259.689661 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -753.031315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.031315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.031315 (E_RNA) where: Base-Base interactions energy: -509.650 where: short stacking energy: -229.651 Base-Backbone interact. energy: 0.362 local terms energy: -243.743476 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -699.540124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.540124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.540124 (E_RNA) where: Base-Base interactions energy: -463.582 where: short stacking energy: -219.050 Base-Backbone interact. energy: -0.823 local terms energy: -235.134568 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -56.088 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: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -682.427383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.427383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.427383 (E_RNA) where: Base-Base interactions energy: -453.140 where: short stacking energy: -205.344 Base-Backbone interact. energy: -0.443 local terms energy: -228.844095 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -536.953917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.953917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.953917 (E_RNA) where: Base-Base interactions energy: -338.394 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.650 local terms energy: -197.909122 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -572.339952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339952 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -179.964 Base-Backbone interact. energy: -0.157 local terms energy: -183.901314 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -450.525290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.525290 (E_RNA) where: Base-Base interactions energy: -274.475 where: short stacking energy: -147.642 Base-Backbone interact. energy: 1.553 local terms energy: -177.604231 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -30.803 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -372.983600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.983600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.983600 (E_RNA) where: Base-Base interactions energy: -200.382 where: short stacking energy: -110.993 Base-Backbone interact. energy: -1.172 local terms energy: -171.430074 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -243.296940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.296940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.296940 (E_RNA) where: Base-Base interactions energy: -96.233 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.312 local terms energy: -146.752722 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -188.054934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.054934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.054934 (E_RNA) where: Base-Base interactions energy: -55.838 where: short stacking energy: -48.003 Base-Backbone interact. energy: -0.598 local terms energy: -131.619458 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: 6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -795.638384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.638384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.638384 (E_RNA) where: Base-Base interactions energy: -551.169 where: short stacking energy: -241.976 Base-Backbone interact. energy: -0.935 local terms energy: -243.534389 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -71.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -756.163234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.163234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.163234 (E_RNA) where: Base-Base interactions energy: -510.940 where: short stacking energy: -239.268 Base-Backbone interact. energy: -1.123 local terms energy: -244.099518 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -72.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -714.916651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.916651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.916651 (E_RNA) where: Base-Base interactions energy: -477.928 where: short stacking energy: -224.154 Base-Backbone interact. energy: -0.328 local terms energy: -236.660229 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -660.105033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.105033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.105033 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -197.425 Base-Backbone interact. energy: -0.397 local terms energy: -213.241600 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -599.913603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.913603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.913603 (E_RNA) where: Base-Base interactions energy: -388.623 where: short stacking energy: -182.612 Base-Backbone interact. energy: -0.588 local terms energy: -210.702879 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -56.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -484.663205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.663205 (E_RNA) where: Base-Base interactions energy: -300.776 where: short stacking energy: -139.479 Base-Backbone interact. energy: -1.009 local terms energy: -182.878463 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -32.447 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: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -462.853654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.853654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.853654 (E_RNA) where: Base-Base interactions energy: -294.627 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.873 local terms energy: -167.353094 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -32.681 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -352.109419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.109419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.109419 (E_RNA) where: Base-Base interactions energy: -178.024 where: short stacking energy: -100.136 Base-Backbone interact. energy: -0.761 local terms energy: -173.324765 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -225.531288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.531288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.531288 (E_RNA) where: Base-Base interactions energy: -80.341 where: short stacking energy: -78.644 Base-Backbone interact. energy: -0.184 local terms energy: -145.006548 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -236.906489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.906489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.906489 (E_RNA) where: Base-Base interactions energy: -124.691 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.791 local terms energy: -111.424503 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -5.667 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: 461 Temperature: 0.900000 Total energy: -808.786523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.786523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.786523 (E_RNA) where: Base-Base interactions energy: -543.428 where: short stacking energy: -241.836 Base-Backbone interact. energy: -0.003 local terms energy: -265.355051 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -74.553 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -740.448430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.448430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.448430 (E_RNA) where: Base-Base interactions energy: -482.824 where: short stacking energy: -220.370 Base-Backbone interact. energy: -1.374 local terms energy: -256.249705 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -74.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -733.932722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.932722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.932722 (E_RNA) where: Base-Base interactions energy: -486.931 where: short stacking energy: -207.434 Base-Backbone interact. energy: -0.950 local terms energy: -246.051500 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -657.810387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.810387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.810387 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -200.261 Base-Backbone interact. energy: 0.390 local terms energy: -214.013072 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -635.226158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.226158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.226158 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -204.843 Base-Backbone interact. energy: 0.105 local terms energy: -206.083489 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -26.489 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: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -497.806291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.806291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.806291 (E_RNA) where: Base-Base interactions energy: -300.146 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.636 local terms energy: -197.024698 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -46.130 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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -511.713369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.713369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.713369 (E_RNA) where: Base-Base interactions energy: -322.571 where: short stacking energy: -153.613 Base-Backbone interact. energy: 1.583 local terms energy: -190.725244 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -46.235 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -356.980516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.980516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.980516 (E_RNA) where: Base-Base interactions energy: -195.016 where: short stacking energy: -119.484 Base-Backbone interact. energy: 0.206 local terms energy: -162.170682 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -18.771 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: 461 Temperature: 1.300000 Total energy: -204.526423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.526423 (E_RNA) where: Base-Base interactions energy: -77.375 where: short stacking energy: -64.136 Base-Backbone interact. energy: 1.330 local terms energy: -128.482114 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -208.143378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.143378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.143378 (E_RNA) where: Base-Base interactions energy: -71.166 where: short stacking energy: -65.136 Base-Backbone interact. energy: -0.578 local terms energy: -136.399251 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -800.733095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.733095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.733095 (E_RNA) where: Base-Base interactions energy: -552.113 where: short stacking energy: -237.751 Base-Backbone interact. energy: -1.159 local terms energy: -247.460869 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -738.040876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.040876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.040876 (E_RNA) where: Base-Base interactions energy: -491.991 where: short stacking energy: -236.300 Base-Backbone interact. energy: -0.070 local terms energy: -245.979991 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -730.081661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.081661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.081661 (E_RNA) where: Base-Base interactions energy: -499.429 where: short stacking energy: -209.962 Base-Backbone interact. energy: -1.022 local terms energy: -229.630915 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -33.303 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -654.020340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.020340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.020340 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -190.083 Base-Backbone interact. energy: -0.571 local terms energy: -216.513772 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -647.114905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.114905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.114905 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -197.295 Base-Backbone interact. energy: -0.309 local terms energy: -210.327348 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -486.337404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.337404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.337404 (E_RNA) where: Base-Base interactions energy: -298.825 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.663 local terms energy: -186.849639 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -494.474139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.474139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.474139 (E_RNA) where: Base-Base interactions energy: -317.896 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.395 local terms energy: -176.182699 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -30.741 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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -354.729164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.729164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.729164 (E_RNA) where: Base-Base interactions energy: -187.466 where: short stacking energy: -115.860 Base-Backbone interact. energy: 2.566 local terms energy: -169.829019 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -199.390977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.390977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.390977 (E_RNA) where: Base-Base interactions energy: -76.337 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.658 local terms energy: -122.396489 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: 5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -190.603649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.603649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.603649 (E_RNA) where: Base-Base interactions energy: -74.051 where: short stacking energy: -62.725 Base-Backbone interact. energy: 3.464 local terms energy: -120.016217 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: 3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -786.353490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.353490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.353490 (E_RNA) where: Base-Base interactions energy: -534.141 where: short stacking energy: -221.438 Base-Backbone interact. energy: -0.352 local terms energy: -251.860510 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -70.024 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -730.265401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.265401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.265401 (E_RNA) where: Base-Base interactions energy: -479.787 where: short stacking energy: -222.396 Base-Backbone interact. energy: -0.123 local terms energy: -250.355913 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -688.257537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.257537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.257537 (E_RNA) where: Base-Base interactions energy: -447.709 where: short stacking energy: -201.949 Base-Backbone interact. energy: 2.176 local terms energy: -242.725233 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -65.322 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -663.691456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.691456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.691456 (E_RNA) where: Base-Base interactions energy: -453.209 where: short stacking energy: -209.727 Base-Backbone interact. energy: -0.476 local terms energy: -210.006443 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -647.792569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.792569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.792569 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -189.591 Base-Backbone interact. energy: 0.506 local terms energy: -214.659327 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -505.672010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.672010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.672010 (E_RNA) where: Base-Base interactions energy: -302.847 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.282 local terms energy: -202.543474 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -472.349394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.349394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.349394 (E_RNA) where: Base-Base interactions energy: -291.748 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.521 local terms energy: -180.080850 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -356.083761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.083761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.083761 (E_RNA) where: Base-Base interactions energy: -203.969 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.757 local terms energy: -151.357125 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -214.086139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.086139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.086139 (E_RNA) where: Base-Base interactions energy: -70.943 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.624 local terms energy: -142.519422 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -195.529925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.529925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.529925 (E_RNA) where: Base-Base interactions energy: -84.155 where: short stacking energy: -61.650 Base-Backbone interact. energy: -0.426 local terms energy: -110.949084 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.007 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -789.205390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.205390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.205390 (E_RNA) where: Base-Base interactions energy: -544.150 where: short stacking energy: -241.482 Base-Backbone interact. energy: -0.195 local terms energy: -244.860778 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -724.683480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.683480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.683480 (E_RNA) where: Base-Base interactions energy: -501.282 where: short stacking energy: -217.058 Base-Backbone interact. energy: -0.247 local terms energy: -223.153872 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -685.836455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.836455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.836455 (E_RNA) where: Base-Base interactions energy: -460.528 where: short stacking energy: -203.008 Base-Backbone interact. energy: -0.454 local terms energy: -224.854188 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -55.198 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -686.627697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.627697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.627697 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -203.500 Base-Backbone interact. energy: -0.214 local terms energy: -242.196784 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -638.762640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.762640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.762640 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -177.304 Base-Backbone interact. energy: -0.889 local terms energy: -219.908525 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -48.548 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: 464 Temperature: 1.150000 Total energy: -494.745667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.745667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.745667 (E_RNA) where: Base-Base interactions energy: -302.897 where: short stacking energy: -140.937 Base-Backbone interact. energy: -1.389 local terms energy: -190.459113 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -472.203374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203374 (E_RNA) where: Base-Base interactions energy: -285.800 where: short stacking energy: -143.058 Base-Backbone interact. energy: -1.220 local terms energy: -185.183809 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -36.329 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -360.831690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.831690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.831690 (E_RNA) where: Base-Base interactions energy: -176.533 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.333 local terms energy: -183.965721 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -213.134083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.134083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.134083 (E_RNA) where: Base-Base interactions energy: -71.618 where: short stacking energy: -58.829 Base-Backbone interact. energy: 0.634 local terms energy: -142.149367 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: 6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -200.024462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.024462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.024462 (E_RNA) where: Base-Base interactions energy: -68.352 where: short stacking energy: -60.515 Base-Backbone interact. energy: 2.427 local terms energy: -134.099604 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -2.664 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: 465 Temperature: 0.900000 Total energy: -791.311152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.311152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.311152 (E_RNA) where: Base-Base interactions energy: -535.088 where: short stacking energy: -230.263 Base-Backbone interact. energy: -0.005 local terms energy: -256.218025 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -74.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -747.848714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.848714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.848714 (E_RNA) where: Base-Base interactions energy: -506.707 where: short stacking energy: -230.922 Base-Backbone interact. energy: -0.849 local terms energy: -240.293099 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -684.924096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.924096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.924096 (E_RNA) where: Base-Base interactions energy: -468.260 where: short stacking energy: -219.340 Base-Backbone interact. energy: -0.741 local terms energy: -215.923589 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -681.835893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.835893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.835893 (E_RNA) where: Base-Base interactions energy: -446.553 where: short stacking energy: -205.706 Base-Backbone interact. energy: -0.308 local terms energy: -234.974819 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -642.606244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.606244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.606244 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -184.339 Base-Backbone interact. energy: -0.784 local terms energy: -210.240477 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -479.703809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.703809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.703809 (E_RNA) where: Base-Base interactions energy: -294.358 where: short stacking energy: -135.393 Base-Backbone interact. energy: -1.005 local terms energy: -184.340775 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -29.321 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -467.134641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.134641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.134641 (E_RNA) where: Base-Base interactions energy: -292.067 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.748 local terms energy: -174.319996 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -431.575075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.575075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.575075 (E_RNA) where: Base-Base interactions energy: -249.080 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.265 local terms energy: -182.230117 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -212.380805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.380805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.380805 (E_RNA) where: Base-Base interactions energy: -77.393 where: short stacking energy: -60.720 Base-Backbone interact. energy: 1.887 local terms energy: -136.874718 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: 4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -207.389413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.389413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.389413 (E_RNA) where: Base-Base interactions energy: -61.455 where: short stacking energy: -52.440 Base-Backbone interact. energy: 2.520 local terms energy: -148.454801 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -1.359 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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -794.961608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.961608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.961608 (E_RNA) where: Base-Base interactions energy: -540.920 where: short stacking energy: -250.841 Base-Backbone interact. energy: -0.026 local terms energy: -254.016406 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -76.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -754.792263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.792263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.792263 (E_RNA) where: Base-Base interactions energy: -501.659 where: short stacking energy: -232.452 Base-Backbone interact. energy: -0.147 local terms energy: -252.985996 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -672.448896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.448896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.448896 (E_RNA) where: Base-Base interactions energy: -439.289 where: short stacking energy: -210.650 Base-Backbone interact. energy: -1.818 local terms energy: -231.341759 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -60.501 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -689.850347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.850347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.850347 (E_RNA) where: Base-Base interactions energy: -457.893 where: short stacking energy: -215.014 Base-Backbone interact. energy: 0.711 local terms energy: -232.668927 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -644.845294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.845294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.845294 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -182.827 Base-Backbone interact. energy: 0.116 local terms energy: -217.893226 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -507.664889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664889 (E_RNA) where: Base-Base interactions energy: -319.007 where: short stacking energy: -169.798 Base-Backbone interact. energy: 0.797 local terms energy: -189.455346 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -40.879 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -484.512977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.512977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.512977 (E_RNA) where: Base-Base interactions energy: -316.109 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.420 local terms energy: -167.983796 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -415.669920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.669920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.669920 (E_RNA) where: Base-Base interactions energy: -239.979 where: short stacking energy: -121.842 Base-Backbone interact. energy: -0.535 local terms energy: -175.155383 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -19.952 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: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -211.951573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.951573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.951573 (E_RNA) where: Base-Base interactions energy: -91.619 where: short stacking energy: -67.234 Base-Backbone interact. energy: -1.226 local terms energy: -119.106873 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -211.305529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.305529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.305529 (E_RNA) where: Base-Base interactions energy: -76.799 where: short stacking energy: -68.940 Base-Backbone interact. energy: -0.152 local terms energy: -134.354824 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -790.329520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.329520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.329520 (E_RNA) where: Base-Base interactions energy: -550.615 where: short stacking energy: -239.535 Base-Backbone interact. energy: -0.124 local terms energy: -239.590669 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -23.772 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -754.333974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.333974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.333974 (E_RNA) where: Base-Base interactions energy: -506.291 where: short stacking energy: -231.804 Base-Backbone interact. energy: -0.715 local terms energy: -247.328532 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -65.728 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: 467 Temperature: 1.000000 Total energy: -697.799270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.799270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.799270 (E_RNA) where: Base-Base interactions energy: -458.400 where: short stacking energy: -218.274 Base-Backbone interact. energy: -2.414 local terms energy: -236.986097 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -58.582 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -692.432467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.432467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.432467 (E_RNA) where: Base-Base interactions energy: -474.132 where: short stacking energy: -208.543 Base-Backbone interact. energy: 0.446 local terms energy: -218.746206 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -630.542992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.542992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.542992 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -183.350 Base-Backbone interact. energy: -0.786 local terms energy: -202.376928 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -494.974288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.974288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.974288 (E_RNA) where: Base-Base interactions energy: -325.454 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.502 local terms energy: -169.017813 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -548.131346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.131346 (E_RNA) where: Base-Base interactions energy: -355.076 where: short stacking energy: -167.495 Base-Backbone interact. energy: 0.181 local terms energy: -193.236282 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -414.720982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.720982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.720982 (E_RNA) where: Base-Base interactions energy: -236.816 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.919 local terms energy: -176.985778 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -34.373 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: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -223.061911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.061911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.061911 (E_RNA) where: Base-Base interactions energy: -79.194 where: short stacking energy: -75.878 Base-Backbone interact. energy: 1.333 local terms energy: -145.201198 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -200.657622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.657622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.657622 (E_RNA) where: Base-Base interactions energy: -63.902 where: short stacking energy: -64.602 Base-Backbone interact. energy: -0.510 local terms energy: -136.246215 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -772.824522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.824522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.824522 (E_RNA) where: Base-Base interactions energy: -528.886 where: short stacking energy: -227.693 Base-Backbone interact. energy: -0.882 local terms energy: -243.056139 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -778.061376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.061376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.061376 (E_RNA) where: Base-Base interactions energy: -543.672 where: short stacking energy: -232.670 Base-Backbone interact. energy: -0.554 local terms energy: -233.836160 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -72.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -672.238424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.238424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.238424 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -208.903 Base-Backbone interact. energy: -0.793 local terms energy: -233.703839 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -63.675 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: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -689.731688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.731688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.731688 (E_RNA) where: Base-Base interactions energy: -470.692 where: short stacking energy: -218.967 Base-Backbone interact. energy: -0.108 local terms energy: -218.931799 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -517.617386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.617386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.617386 (E_RNA) where: Base-Base interactions energy: -320.463 where: short stacking energy: -155.137 Base-Backbone interact. energy: -1.276 local terms energy: -195.878190 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -33.697 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: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -592.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.977280 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -174.713 Base-Backbone interact. energy: 2.526 local terms energy: -196.816800 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -499.382991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.382991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.382991 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -141.549 Base-Backbone interact. energy: 0.095 local terms energy: -177.128530 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -408.776176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.776176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.776176 (E_RNA) where: Base-Base interactions energy: -229.916 where: short stacking energy: -120.873 Base-Backbone interact. energy: 0.966 local terms energy: -179.825360 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -228.394214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.394214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.394214 (E_RNA) where: Base-Base interactions energy: -93.544 where: short stacking energy: -82.618 Base-Backbone interact. energy: 1.768 local terms energy: -136.618372 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -21.450 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -188.422706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.422706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.422706 (E_RNA) where: Base-Base interactions energy: -68.083 where: short stacking energy: -48.569 Base-Backbone interact. energy: -1.475 local terms energy: -118.865029 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -774.315489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.315489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.315489 (E_RNA) where: Base-Base interactions energy: -527.760 where: short stacking energy: -239.641 Base-Backbone interact. energy: 0.627 local terms energy: -247.182764 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -774.644778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.644778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.644778 (E_RNA) where: Base-Base interactions energy: -526.186 where: short stacking energy: -224.893 Base-Backbone interact. energy: 0.190 local terms energy: -248.648934 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -74.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -658.556628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.556628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.556628 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -193.853 Base-Backbone interact. energy: -0.249 local terms energy: -232.218196 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -55.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -670.401781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.401781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.401781 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -203.010 Base-Backbone interact. energy: -0.586 local terms energy: -222.971617 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -533.139756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.139756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139756 (E_RNA) where: Base-Base interactions energy: -339.273 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.917 local terms energy: -192.949861 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -41.391 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -605.206225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.206225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.206225 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -184.184 Base-Backbone interact. energy: -0.282 local terms energy: -185.616774 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -40.153 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: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -496.450960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450960 (E_RNA) where: Base-Base interactions energy: -324.448 where: short stacking energy: -160.290 Base-Backbone interact. energy: 0.299 local terms energy: -172.301810 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -376.294593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.294593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.294593 (E_RNA) where: Base-Base interactions energy: -217.118 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.939 local terms energy: -158.237835 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -239.087334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.087334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.087334 (E_RNA) where: Base-Base interactions energy: -101.520 where: short stacking energy: -71.825 Base-Backbone interact. energy: -0.076 local terms energy: -137.490903 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -1.264 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: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -202.491662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.491662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.491662 (E_RNA) where: Base-Base interactions energy: -91.227 where: short stacking energy: -58.953 Base-Backbone interact. energy: 0.718 local terms energy: -111.982387 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -783.084140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.084140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.084140 (E_RNA) where: Base-Base interactions energy: -525.831 where: short stacking energy: -234.770 Base-Backbone interact. energy: -0.849 local terms energy: -256.403767 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -766.673350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.673350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.673350 (E_RNA) where: Base-Base interactions energy: -519.959 where: short stacking energy: -209.984 Base-Backbone interact. energy: -1.402 local terms energy: -245.312184 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -66.166 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -708.208499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.208499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.208499 (E_RNA) where: Base-Base interactions energy: -467.572 where: short stacking energy: -214.267 Base-Backbone interact. energy: -0.718 local terms energy: -239.919023 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -639.462937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.462937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.462937 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -200.703 Base-Backbone interact. energy: -0.204 local terms energy: -208.834314 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -54.075 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -625.611081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.611081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.611081 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.139 local terms energy: -207.389070 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -527.758647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.758647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.758647 (E_RNA) where: Base-Base interactions energy: -345.394 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.236 local terms energy: -182.128933 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -520.092200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.092200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.092200 (E_RNA) where: Base-Base interactions energy: -345.520 where: short stacking energy: -156.573 Base-Backbone interact. energy: 2.742 local terms energy: -177.314617 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -357.759159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.759159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.759159 (E_RNA) where: Base-Base interactions energy: -192.497 where: short stacking energy: -117.303 Base-Backbone interact. energy: 0.417 local terms energy: -165.678790 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -25.451 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: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -213.679410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.679410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.679410 (E_RNA) where: Base-Base interactions energy: -89.409 where: short stacking energy: -52.422 Base-Backbone interact. energy: 0.286 local terms energy: -124.556713 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: 14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -184.896954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.896954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.896954 (E_RNA) where: Base-Base interactions energy: -68.195 where: short stacking energy: -56.939 Base-Backbone interact. energy: 0.376 local terms energy: -117.078125 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.939 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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -787.103058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.103058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.103058 (E_RNA) where: Base-Base interactions energy: -536.565 where: short stacking energy: -237.677 Base-Backbone interact. energy: 0.300 local terms energy: -250.838098 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -66.462 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: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -783.170876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.170876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.170876 (E_RNA) where: Base-Base interactions energy: -543.838 where: short stacking energy: -239.485 Base-Backbone interact. energy: 0.316 local terms energy: -239.648668 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -72.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -706.126676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.126676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.126676 (E_RNA) where: Base-Base interactions energy: -472.587 where: short stacking energy: -209.718 Base-Backbone interact. energy: -0.670 local terms energy: -232.869453 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -56.947 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: 471 Temperature: 1.050000 Total energy: -656.993299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.993299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.993299 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -198.571 Base-Backbone interact. energy: -0.899 local terms energy: -220.536382 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -57.243 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -674.577735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.577735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.577735 (E_RNA) where: Base-Base interactions energy: -454.756 where: short stacking energy: -196.558 Base-Backbone interact. energy: -0.639 local terms energy: -219.182230 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -520.875330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.875330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.875330 (E_RNA) where: Base-Base interactions energy: -344.152 where: short stacking energy: -167.358 Base-Backbone interact. energy: -1.121 local terms energy: -175.602748 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -487.734415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.734415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.734415 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -155.605 Base-Backbone interact. energy: -1.101 local terms energy: -162.602265 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -252.985303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.985303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.985303 (E_RNA) where: Base-Base interactions energy: -114.546 where: short stacking energy: -83.220 Base-Backbone interact. energy: 1.741 local terms energy: -140.180081 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -3.026 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: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -343.402622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.402622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.402622 (E_RNA) where: Base-Base interactions energy: -188.902 where: short stacking energy: -99.701 Base-Backbone interact. energy: 0.364 local terms energy: -154.863751 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -200.047420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.047420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.047420 (E_RNA) where: Base-Base interactions energy: -61.923 where: short stacking energy: -58.309 Base-Backbone interact. energy: 0.917 local terms energy: -139.041379 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -789.361298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.361298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.361298 (E_RNA) where: Base-Base interactions energy: -526.210 where: short stacking energy: -237.015 Base-Backbone interact. energy: -0.600 local terms energy: -262.551064 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -76.778 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: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -767.099480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.099480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.099480 (E_RNA) where: Base-Base interactions energy: -527.054 where: short stacking energy: -224.677 Base-Backbone interact. energy: -0.497 local terms energy: -239.549080 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -64.460 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -702.649592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.649592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.649592 (E_RNA) where: Base-Base interactions energy: -477.280 where: short stacking energy: -217.878 Base-Backbone interact. energy: -0.899 local terms energy: -224.471218 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -60.877 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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -694.741247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.741247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.741247 (E_RNA) where: Base-Base interactions energy: -462.479 where: short stacking energy: -216.915 Base-Backbone interact. energy: -0.075 local terms energy: -232.186634 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -62.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -656.494311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.494311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.494311 (E_RNA) where: Base-Base interactions energy: -454.268 where: short stacking energy: -200.858 Base-Backbone interact. energy: -0.194 local terms energy: -202.032586 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -526.621925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621925 (E_RNA) where: Base-Base interactions energy: -340.073 where: short stacking energy: -163.525 Base-Backbone interact. energy: -1.027 local terms energy: -185.522049 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -489.406825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.406825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.406825 (E_RNA) where: Base-Base interactions energy: -313.166 where: short stacking energy: -147.216 Base-Backbone interact. energy: -1.379 local terms energy: -174.861953 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -247.169982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.169982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.169982 (E_RNA) where: Base-Base interactions energy: -97.033 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.303 local terms energy: -149.833352 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -328.357521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.357521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.357521 (E_RNA) where: Base-Base interactions energy: -170.896 where: short stacking energy: -101.064 Base-Backbone interact. energy: 1.679 local terms energy: -159.140441 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -215.841977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.841977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.841977 (E_RNA) where: Base-Base interactions energy: -84.790 where: short stacking energy: -73.361 Base-Backbone interact. energy: -1.266 local terms energy: -129.786223 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -17.994 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: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -784.432387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.432387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.432387 (E_RNA) where: Base-Base interactions energy: -540.843 where: short stacking energy: -238.129 Base-Backbone interact. energy: -0.519 local terms energy: -243.070372 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -765.455220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.455220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.455220 (E_RNA) where: Base-Base interactions energy: -521.085 where: short stacking energy: -221.887 Base-Backbone interact. energy: 0.776 local terms energy: -245.146148 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -680.042001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.042001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.042001 (E_RNA) where: Base-Base interactions energy: -464.313 where: short stacking energy: -204.775 Base-Backbone interact. energy: -0.697 local terms energy: -215.032043 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -649.425196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.425196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.425196 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -199.007 Base-Backbone interact. energy: -1.285 local terms energy: -204.713713 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -53.091 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: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -670.372002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.372002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.372002 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -208.781 Base-Backbone interact. energy: -0.720 local terms energy: -237.734078 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -64.937 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -474.193598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.193598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.193598 (E_RNA) where: Base-Base interactions energy: -282.079 where: short stacking energy: -146.874 Base-Backbone interact. energy: 0.858 local terms energy: -192.972802 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -37.879 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: 473 Temperature: 1.200000 Total energy: -479.308315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.308315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308315 (E_RNA) where: Base-Base interactions energy: -299.344 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.124 local terms energy: -179.839888 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -27.389 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: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -348.417961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.417961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.417961 (E_RNA) where: Base-Base interactions energy: -184.279 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.117 local terms energy: -164.022395 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -209.545729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.545729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.545729 (E_RNA) where: Base-Base interactions energy: -87.704 where: short stacking energy: -70.342 Base-Backbone interact. energy: -1.479 local terms energy: -120.362686 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -197.365270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.365270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.365270 (E_RNA) where: Base-Base interactions energy: -74.817 where: short stacking energy: -72.377 Base-Backbone interact. energy: 0.443 local terms energy: -122.991688 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -13.648 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -766.990311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.990311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.990311 (E_RNA) where: Base-Base interactions energy: -530.224 where: short stacking energy: -232.735 Base-Backbone interact. energy: -0.736 local terms energy: -236.030946 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -777.132826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.132826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.132826 (E_RNA) where: Base-Base interactions energy: -541.805 where: short stacking energy: -234.623 Base-Backbone interact. energy: 0.011 local terms energy: -235.339444 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -707.417010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.417010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.417010 (E_RNA) where: Base-Base interactions energy: -479.482 where: short stacking energy: -220.545 Base-Backbone interact. energy: -0.495 local terms energy: -227.440104 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -647.423054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.423054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.423054 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -193.132 Base-Backbone interact. energy: -0.934 local terms energy: -214.575097 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -49.969 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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -647.112616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.112616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.112616 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -208.153 Base-Backbone interact. energy: -0.361 local terms energy: -213.624995 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -535.855386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.855386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.855386 (E_RNA) where: Base-Base interactions energy: -335.329 where: short stacking energy: -142.175 Base-Backbone interact. energy: 2.115 local terms energy: -202.641590 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -36.969 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -454.049704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.049704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049704 (E_RNA) where: Base-Base interactions energy: -278.799 where: short stacking energy: -140.827 Base-Backbone interact. energy: 0.304 local terms energy: -175.553892 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -349.617948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617948 (E_RNA) where: Base-Base interactions energy: -193.386 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.494 local terms energy: -155.738409 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -220.855670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.855670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.855670 (E_RNA) where: Base-Base interactions energy: -89.707 where: short stacking energy: -80.228 Base-Backbone interact. energy: 0.263 local terms energy: -131.412571 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -197.134717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.134717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.134717 (E_RNA) where: Base-Base interactions energy: -73.030 where: short stacking energy: -66.069 Base-Backbone interact. energy: 0.006 local terms energy: -124.110283 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -778.478052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.478052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.478052 (E_RNA) where: Base-Base interactions energy: -538.170 where: short stacking energy: -243.207 Base-Backbone interact. energy: -0.857 local terms energy: -239.450747 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -786.477255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.477255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.477255 (E_RNA) where: Base-Base interactions energy: -532.565 where: short stacking energy: -221.117 Base-Backbone interact. energy: -1.772 local terms energy: -252.140439 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -69.637 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -711.279559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.279559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.279559 (E_RNA) where: Base-Base interactions energy: -477.575 where: short stacking energy: -223.929 Base-Backbone interact. energy: 0.207 local terms energy: -233.911669 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -61.192 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -684.418440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.418440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.418440 (E_RNA) where: Base-Base interactions energy: -449.883 where: short stacking energy: -215.550 Base-Backbone interact. energy: -0.808 local terms energy: -233.727466 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -626.844587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.844587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.844587 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -188.543 Base-Backbone interact. energy: -0.062 local terms energy: -192.417360 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -45.971 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: 475 Temperature: 1.150000 Total energy: -516.263948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.263948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.263948 (E_RNA) where: Base-Base interactions energy: -319.554 where: short stacking energy: -145.455 Base-Backbone interact. energy: 0.496 local terms energy: -197.205555 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -41.405 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -467.610923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.610923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.610923 (E_RNA) where: Base-Base interactions energy: -285.465 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.250 local terms energy: -181.896495 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -358.524340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.524340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.524340 (E_RNA) where: Base-Base interactions energy: -202.030 where: short stacking energy: -94.124 Base-Backbone interact. energy: -1.612 local terms energy: -154.882368 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -214.532096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.532096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.532096 (E_RNA) where: Base-Base interactions energy: -77.563 where: short stacking energy: -69.918 Base-Backbone interact. energy: 0.777 local terms energy: -137.746747 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -202.158559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.158559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.158559 (E_RNA) where: Base-Base interactions energy: -82.045 where: short stacking energy: -63.817 Base-Backbone interact. energy: -0.509 local terms energy: -119.604750 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: 12.005 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -790.475988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.475988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.475988 (E_RNA) where: Base-Base interactions energy: -542.519 where: short stacking energy: -242.619 Base-Backbone interact. energy: -0.050 local terms energy: -247.907195 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -770.322986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.322986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.322986 (E_RNA) where: Base-Base interactions energy: -517.996 where: short stacking energy: -231.548 Base-Backbone interact. energy: -1.017 local terms energy: -251.309224 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -66.973 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -696.257299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.257299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.257299 (E_RNA) where: Base-Base interactions energy: -460.063 where: short stacking energy: -213.328 Base-Backbone interact. energy: -0.106 local terms energy: -236.088355 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -27.392 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -688.845700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.845700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.845700 (E_RNA) where: Base-Base interactions energy: -455.291 where: short stacking energy: -233.224 Base-Backbone interact. energy: -0.106 local terms energy: -233.448531 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -623.828481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.828481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.828481 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -178.018 Base-Backbone interact. energy: -0.376 local terms energy: -199.656138 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -562.831806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.831806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.831806 (E_RNA) where: Base-Base interactions energy: -362.505 where: short stacking energy: -185.561 Base-Backbone interact. energy: -0.276 local terms energy: -200.050793 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -462.739503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.739503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.739503 (E_RNA) where: Base-Base interactions energy: -293.838 where: short stacking energy: -141.680 Base-Backbone interact. energy: 0.866 local terms energy: -169.767349 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -23.075 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: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -358.905706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.905706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.905706 (E_RNA) where: Base-Base interactions energy: -197.598 where: short stacking energy: -108.814 Base-Backbone interact. energy: -0.787 local terms energy: -160.520162 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -206.169855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.169855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.169855 (E_RNA) where: Base-Base interactions energy: -70.848 where: short stacking energy: -50.510 Base-Backbone interact. energy: -0.196 local terms energy: -135.125774 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: 4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -220.100786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.100786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.100786 (E_RNA) where: Base-Base interactions energy: -72.644 where: short stacking energy: -56.268 Base-Backbone interact. energy: -1.731 local terms energy: -145.724918 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -781.094422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.094422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.094422 (E_RNA) where: Base-Base interactions energy: -533.439 where: short stacking energy: -247.226 Base-Backbone interact. energy: -1.101 local terms energy: -246.554185 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -73.495 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: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -740.873972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.873972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.873972 (E_RNA) where: Base-Base interactions energy: -484.732 where: short stacking energy: -228.845 Base-Backbone interact. energy: -0.409 local terms energy: -255.732706 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -71.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -727.217306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.217306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.217306 (E_RNA) where: Base-Base interactions energy: -504.175 where: short stacking energy: -218.800 Base-Backbone interact. energy: -1.325 local terms energy: -221.717077 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -64.309 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -625.301952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.301952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.301952 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -187.157 Base-Backbone interact. energy: -0.815 local terms energy: -201.485482 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -658.256803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.256803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.256803 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -209.897 Base-Backbone interact. energy: -0.619 local terms energy: -223.542715 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -65.214 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: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -531.847067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847067 (E_RNA) where: Base-Base interactions energy: -335.067 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.146 local terms energy: -196.633916 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -457.432507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.432507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.432507 (E_RNA) where: Base-Base interactions energy: -280.307 where: short stacking energy: -143.425 Base-Backbone interact. energy: -1.706 local terms energy: -175.419837 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -351.435097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.435097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.435097 (E_RNA) where: Base-Base interactions energy: -187.132 where: short stacking energy: -103.730 Base-Backbone interact. energy: 0.506 local terms energy: -164.809218 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -226.744543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.744543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.744543 (E_RNA) where: Base-Base interactions energy: -97.380 where: short stacking energy: -81.123 Base-Backbone interact. energy: 1.099 local terms energy: -130.463484 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -218.329503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.329503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.329503 (E_RNA) where: Base-Base interactions energy: -73.411 where: short stacking energy: -66.458 Base-Backbone interact. energy: 0.612 local terms energy: -145.530888 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: 0.414 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -782.251066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.251066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.251066 (E_RNA) where: Base-Base interactions energy: -543.696 where: short stacking energy: -229.642 Base-Backbone interact. energy: -0.459 local terms energy: -238.095541 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -726.444139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.444139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.444139 (E_RNA) where: Base-Base interactions energy: -481.853 where: short stacking energy: -230.923 Base-Backbone interact. energy: -0.771 local terms energy: -243.819864 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -73.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -739.673774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.673774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.673774 (E_RNA) where: Base-Base interactions energy: -506.882 where: short stacking energy: -233.091 Base-Backbone interact. energy: -0.521 local terms energy: -232.270520 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -625.715278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.715278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.715278 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -181.369 Base-Backbone interact. energy: -1.037 local terms energy: -199.011839 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -672.339336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.339336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.339336 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -213.177 Base-Backbone interact. energy: -0.185 local terms energy: -227.824323 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -62.849 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: 478 Temperature: 1.150000 Total energy: -530.082605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.082605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082605 (E_RNA) where: Base-Base interactions energy: -342.493 where: short stacking energy: -160.582 Base-Backbone interact. energy: 1.997 local terms energy: -189.586149 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -474.961462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.961462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.961462 (E_RNA) where: Base-Base interactions energy: -300.481 where: short stacking energy: -150.274 Base-Backbone interact. energy: -1.048 local terms energy: -173.433253 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -384.336912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.336912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.336912 (E_RNA) where: Base-Base interactions energy: -218.752 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.584 local terms energy: -165.001530 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -213.526234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.526234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.526234 (E_RNA) where: Base-Base interactions energy: -82.678 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.459 local terms energy: -130.388718 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -7.053 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -241.653953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.653953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.653953 (E_RNA) where: Base-Base interactions energy: -112.766 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.021 local terms energy: -128.866862 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -764.306412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.306412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.306412 (E_RNA) where: Base-Base interactions energy: -527.873 where: short stacking energy: -229.236 Base-Backbone interact. energy: -0.961 local terms energy: -235.472602 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -746.808289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.808289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.808289 (E_RNA) where: Base-Base interactions energy: -500.484 where: short stacking energy: -225.541 Base-Backbone interact. energy: -0.495 local terms energy: -245.828735 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -66.184 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -711.618434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.618434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.618434 (E_RNA) where: Base-Base interactions energy: -477.302 where: short stacking energy: -225.061 Base-Backbone interact. energy: -0.073 local terms energy: -234.244014 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -685.182153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.182153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.182153 (E_RNA) where: Base-Base interactions energy: -470.556 where: short stacking energy: -222.125 Base-Backbone interact. energy: -2.011 local terms energy: -212.615334 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -612.401079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.401079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.401079 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -176.457 Base-Backbone interact. energy: 2.386 local terms energy: -199.355768 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -536.319850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.319850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.319850 (E_RNA) where: Base-Base interactions energy: -337.331 where: short stacking energy: -163.344 Base-Backbone interact. energy: -2.238 local terms energy: -196.750910 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -503.364166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.364166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.364166 (E_RNA) where: Base-Base interactions energy: -314.288 where: short stacking energy: -141.174 Base-Backbone interact. energy: -1.017 local terms energy: -188.059302 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -30.974 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: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -356.370932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.370932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.370932 (E_RNA) where: Base-Base interactions energy: -177.778 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.691 local terms energy: -177.901333 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -206.469091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.469091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.469091 (E_RNA) where: Base-Base interactions energy: -66.857 where: short stacking energy: -65.994 Base-Backbone interact. energy: 2.356 local terms energy: -141.967532 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -209.999329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.999329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.999329 (E_RNA) where: Base-Base interactions energy: -73.212 where: short stacking energy: -61.415 Base-Backbone interact. energy: -0.258 local terms energy: -136.530169 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -25.033 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: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -772.626689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.626689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.626689 (E_RNA) where: Base-Base interactions energy: -516.377 where: short stacking energy: -226.085 Base-Backbone interact. energy: 0.549 local terms energy: -256.798755 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -67.501 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -771.857608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.857608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.857608 (E_RNA) where: Base-Base interactions energy: -522.002 where: short stacking energy: -241.547 Base-Backbone interact. energy: 0.838 local terms energy: -250.693381 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -718.323470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.323470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.323470 (E_RNA) where: Base-Base interactions energy: -473.449 where: short stacking energy: -213.561 Base-Backbone interact. energy: -0.040 local terms energy: -244.834280 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -64.806 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: 480 Temperature: 1.050000 Total energy: -671.634182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.634182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.634182 (E_RNA) where: Base-Base interactions energy: -454.888 where: short stacking energy: -210.674 Base-Backbone interact. energy: -1.019 local terms energy: -215.726560 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -630.319823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.319823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.319823 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -176.612 Base-Backbone interact. energy: 0.356 local terms energy: -212.289231 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -604.055113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.055113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055113 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -174.312 Base-Backbone interact. energy: -0.324 local terms energy: -194.425826 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -495.117774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.117774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.117774 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.492 local terms energy: -181.892118 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -389.119415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.119415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.119415 (E_RNA) where: Base-Base interactions energy: -240.043 where: short stacking energy: -116.896 Base-Backbone interact. energy: 0.541 local terms energy: -149.617884 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -233.350266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.350266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.350266 (E_RNA) where: Base-Base interactions energy: -106.119 where: short stacking energy: -61.496 Base-Backbone interact. energy: -0.461 local terms energy: -126.770206 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -194.013770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.013770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.013770 (E_RNA) where: Base-Base interactions energy: -70.621 where: short stacking energy: -62.787 Base-Backbone interact. energy: -0.672 local terms energy: -122.720911 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -12.282 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: 481 Temperature: 0.900000 Total energy: -782.547982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.547982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.547982 (E_RNA) where: Base-Base interactions energy: -538.714 where: short stacking energy: -225.983 Base-Backbone interact. energy: -1.706 local terms energy: -242.128200 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -70.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -754.310437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.310437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.310437 (E_RNA) where: Base-Base interactions energy: -510.760 where: short stacking energy: -229.877 Base-Backbone interact. energy: -0.069 local terms energy: -243.481290 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -68.487 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: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -689.303983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.303983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.303983 (E_RNA) where: Base-Base interactions energy: -444.619 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.981 local terms energy: -243.704017 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -67.283 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: 481 Temperature: 1.050000 Total energy: -675.375762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.375762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.375762 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -192.370 Base-Backbone interact. energy: -0.981 local terms energy: -233.126262 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -623.015421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.015421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.015421 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -190.212 Base-Backbone interact. energy: 0.167 local terms energy: -203.435441 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -54.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -572.332541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.332541 (E_RNA) where: Base-Base interactions energy: -389.468 where: short stacking energy: -165.222 Base-Backbone interact. energy: 0.871 local terms energy: -183.734817 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -515.555420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.555420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.555420 (E_RNA) where: Base-Base interactions energy: -332.073 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.035 local terms energy: -183.447169 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -444.371032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.371032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.371032 (E_RNA) where: Base-Base interactions energy: -269.886 where: short stacking energy: -124.182 Base-Backbone interact. energy: 1.991 local terms energy: -176.475734 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -259.692721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.692721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.692721 (E_RNA) where: Base-Base interactions energy: -128.685 where: short stacking energy: -73.824 Base-Backbone interact. energy: -1.117 local terms energy: -129.891134 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -205.705895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.705895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.705895 (E_RNA) where: Base-Base interactions energy: -76.611 where: short stacking energy: -53.863 Base-Backbone interact. energy: 0.272 local terms energy: -129.367489 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -795.531256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.531256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.531256 (E_RNA) where: Base-Base interactions energy: -537.552 where: short stacking energy: -242.634 Base-Backbone interact. energy: -0.505 local terms energy: -257.473782 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -37.772 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: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -767.033976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.033976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.033976 (E_RNA) where: Base-Base interactions energy: -525.336 where: short stacking energy: -225.496 Base-Backbone interact. energy: -1.322 local terms energy: -240.375320 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -67.222 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -695.542210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.542210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.542210 (E_RNA) where: Base-Base interactions energy: -461.462 where: short stacking energy: -214.219 Base-Backbone interact. energy: 0.181 local terms energy: -234.261154 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -62.187 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -691.381120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.381120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.381120 (E_RNA) where: Base-Base interactions energy: -481.880 where: short stacking energy: -231.094 Base-Backbone interact. energy: -0.026 local terms energy: -209.475084 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -73.823 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: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -608.404149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.404149 (E_RNA) where: Base-Base interactions energy: -390.567 where: short stacking energy: -188.415 Base-Backbone interact. energy: -1.168 local terms energy: -216.669189 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.387 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -583.877943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877943 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.520 local terms energy: -188.588715 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -36.701 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: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -528.198619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.198619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.198619 (E_RNA) where: Base-Base interactions energy: -340.493 where: short stacking energy: -155.043 Base-Backbone interact. energy: -1.140 local terms energy: -186.565462 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -376.428078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.428078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.428078 (E_RNA) where: Base-Base interactions energy: -210.320 where: short stacking energy: -96.568 Base-Backbone interact. energy: -1.056 local terms energy: -165.052248 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -225.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.419189 (E_RNA) where: Base-Base interactions energy: -88.825 where: short stacking energy: -83.001 Base-Backbone interact. energy: -1.192 local terms energy: -135.402298 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -16.784 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -216.092224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.092224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.092224 (E_RNA) where: Base-Base interactions energy: -92.579 where: short stacking energy: -62.725 Base-Backbone interact. energy: -1.049 local terms energy: -122.463988 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -773.886128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.886128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.886128 (E_RNA) where: Base-Base interactions energy: -531.136 where: short stacking energy: -237.953 Base-Backbone interact. energy: -0.749 local terms energy: -242.001206 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -68.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -758.587754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.587754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.587754 (E_RNA) where: Base-Base interactions energy: -519.379 where: short stacking energy: -212.659 Base-Backbone interact. energy: -0.271 local terms energy: -238.937836 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -691.115903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.115903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.115903 (E_RNA) where: Base-Base interactions energy: -466.410 where: short stacking energy: -218.634 Base-Backbone interact. energy: -0.105 local terms energy: -224.600769 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -63.801 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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -707.275374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.275374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.275374 (E_RNA) where: Base-Base interactions energy: -468.092 where: short stacking energy: -230.207 Base-Backbone interact. energy: 0.287 local terms energy: -239.470166 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -66.757 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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -590.149628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149628 (E_RNA) where: Base-Base interactions energy: -383.179 where: short stacking energy: -192.010 Base-Backbone interact. energy: -0.550 local terms energy: -206.420984 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -546.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.892050 (E_RNA) where: Base-Base interactions energy: -364.548 where: short stacking energy: -165.750 Base-Backbone interact. energy: 2.604 local terms energy: -184.947843 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -34.300 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: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -495.974349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.974349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.974349 (E_RNA) where: Base-Base interactions energy: -301.487 where: short stacking energy: -142.044 Base-Backbone interact. energy: 0.039 local terms energy: -194.526130 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -422.129079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.129079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.129079 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -123.875 Base-Backbone interact. energy: -0.083 local terms energy: -184.458011 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -193.975342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.975342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.975342 (E_RNA) where: Base-Base interactions energy: -65.765 where: short stacking energy: -61.976 Base-Backbone interact. energy: 0.087 local terms energy: -128.297470 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -226.824836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.824836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824836 (E_RNA) where: Base-Base interactions energy: -106.605 where: short stacking energy: -70.702 Base-Backbone interact. energy: 0.238 local terms energy: -120.458023 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: 0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -789.448097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.448097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.448097 (E_RNA) where: Base-Base interactions energy: -555.446 where: short stacking energy: -242.786 Base-Backbone interact. energy: -0.239 local terms energy: -233.763581 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -770.819984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.819984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.819984 (E_RNA) where: Base-Base interactions energy: -534.843 where: short stacking energy: -245.068 Base-Backbone interact. energy: -1.162 local terms energy: -234.814580 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -717.984313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.984313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.984313 (E_RNA) where: Base-Base interactions energy: -474.540 where: short stacking energy: -225.283 Base-Backbone interact. energy: -1.008 local terms energy: -242.436296 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -70.478 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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -689.934556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.934556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.934556 (E_RNA) where: Base-Base interactions energy: -467.658 where: short stacking energy: -221.001 Base-Backbone interact. energy: -0.613 local terms energy: -221.663677 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -595.208166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.208166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208166 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -179.223 Base-Backbone interact. energy: 1.028 local terms energy: -204.846888 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -549.606483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.606483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.606483 (E_RNA) where: Base-Base interactions energy: -362.651 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.900 local terms energy: -186.055341 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -43.000 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -500.794865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.794865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.794865 (E_RNA) where: Base-Base interactions energy: -322.311 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.390 local terms energy: -178.093594 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -36.541 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -422.777838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.777838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.777838 (E_RNA) where: Base-Base interactions energy: -247.021 where: short stacking energy: -138.760 Base-Backbone interact. energy: -1.421 local terms energy: -174.336642 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -28.425 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: 484 Temperature: 1.300000 Total energy: -273.815421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.815421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.815421 (E_RNA) where: Base-Base interactions energy: -136.505 where: short stacking energy: -78.488 Base-Backbone interact. energy: -2.301 local terms energy: -135.009386 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -198.548489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.548489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.548489 (E_RNA) where: Base-Base interactions energy: -58.981 where: short stacking energy: -53.331 Base-Backbone interact. energy: -0.597 local terms energy: -138.970439 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -22.676 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: 485 Temperature: 0.900000 Total energy: -761.006876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.006876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.006876 (E_RNA) where: Base-Base interactions energy: -507.289 where: short stacking energy: -215.703 Base-Backbone interact. energy: -0.106 local terms energy: -253.612105 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -789.078998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.078998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.078998 (E_RNA) where: Base-Base interactions energy: -546.331 where: short stacking energy: -248.080 Base-Backbone interact. energy: -1.233 local terms energy: -241.515525 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -704.781721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.781721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.781721 (E_RNA) where: Base-Base interactions energy: -459.433 where: short stacking energy: -227.061 Base-Backbone interact. energy: -0.882 local terms energy: -244.467267 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -683.775982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.775982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.775982 (E_RNA) where: Base-Base interactions energy: -448.938 where: short stacking energy: -215.384 Base-Backbone interact. energy: -0.371 local terms energy: -234.467189 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -65.412 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: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -552.033886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.033886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.033886 (E_RNA) where: Base-Base interactions energy: -345.879 where: short stacking energy: -164.741 Base-Backbone interact. energy: 0.489 local terms energy: -206.644259 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -38.660 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: 485 Temperature: 1.150000 Total energy: -528.603141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.603141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603141 (E_RNA) where: Base-Base interactions energy: -329.713 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.467 local terms energy: -198.423241 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -28.125 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -557.511440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511440 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -182.431 Base-Backbone interact. energy: -0.312 local terms energy: -175.671638 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -47.091 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: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -428.675194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.675194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.675194 (E_RNA) where: Base-Base interactions energy: -252.150 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.957 local terms energy: -175.568615 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -30.269 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: 485 Temperature: 1.300000 Total energy: -269.433047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.433047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.433047 (E_RNA) where: Base-Base interactions energy: -129.800 where: short stacking energy: -81.371 Base-Backbone interact. energy: -1.891 local terms energy: -137.742553 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -210.190994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.190994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.190994 (E_RNA) where: Base-Base interactions energy: -77.021 where: short stacking energy: -67.573 Base-Backbone interact. energy: 0.540 local terms energy: -133.709437 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -780.419731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.419731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.419731 (E_RNA) where: Base-Base interactions energy: -530.486 where: short stacking energy: -239.995 Base-Backbone interact. energy: -0.476 local terms energy: -249.458247 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -66.664 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -771.458886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.458886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.458886 (E_RNA) where: Base-Base interactions energy: -525.424 where: short stacking energy: -227.702 Base-Backbone interact. energy: -0.069 local terms energy: -245.965220 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -36.700 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -711.987733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.987733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.987733 (E_RNA) where: Base-Base interactions energy: -470.159 where: short stacking energy: -227.380 Base-Backbone interact. energy: -0.582 local terms energy: -241.247131 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -680.076186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.076186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.076186 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -224.104 Base-Backbone interact. energy: -0.819 local terms energy: -242.929214 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -623.728375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.728375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.728375 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -183.781 Base-Backbone interact. energy: -0.832 local terms energy: -199.263510 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -542.497253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.497253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.497253 (E_RNA) where: Base-Base interactions energy: -348.464 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.741 local terms energy: -193.291789 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -528.504981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.504981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.504981 (E_RNA) where: Base-Base interactions energy: -327.956 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.335 local terms energy: -200.214286 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -25.498 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -410.037715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.037715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.037715 (E_RNA) where: Base-Base interactions energy: -249.127 where: short stacking energy: -117.005 Base-Backbone interact. energy: -1.746 local terms energy: -159.164308 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -329.422641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.422641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.422641 (E_RNA) where: Base-Base interactions energy: -179.258 where: short stacking energy: -81.271 Base-Backbone interact. energy: 2.419 local terms energy: -152.583527 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -244.547377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.547377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.547377 (E_RNA) where: Base-Base interactions energy: -109.479 where: short stacking energy: -72.146 Base-Backbone interact. energy: 1.098 local terms energy: -136.166356 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: 2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -789.510727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.510727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.510727 (E_RNA) where: Base-Base interactions energy: -536.163 where: short stacking energy: -242.650 Base-Backbone interact. energy: -0.596 local terms energy: -252.752079 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -769.202469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.202469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.202469 (E_RNA) where: Base-Base interactions energy: -530.077 where: short stacking energy: -231.466 Base-Backbone interact. energy: -0.137 local terms energy: -238.988725 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -27.618 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: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -702.977793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.977793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.977793 (E_RNA) where: Base-Base interactions energy: -476.231 where: short stacking energy: -220.926 Base-Backbone interact. energy: 0.507 local terms energy: -227.253574 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -671.764292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.764292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.764292 (E_RNA) where: Base-Base interactions energy: -458.659 where: short stacking energy: -211.922 Base-Backbone interact. energy: -0.673 local terms energy: -212.432323 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -60.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -646.640202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.640202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.640202 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -171.582 Base-Backbone interact. energy: -1.195 local terms energy: -214.409940 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -558.887352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.887352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887352 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -179.100 Base-Backbone interact. energy: 0.775 local terms energy: -184.961115 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -42.797 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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -601.500397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500397 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -200.878 Base-Backbone interact. energy: -0.566 local terms energy: -187.905429 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -405.862534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.862534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.862534 (E_RNA) where: Base-Base interactions energy: -247.257 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.912 local terms energy: -157.694240 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -311.395234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.395234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.395234 (E_RNA) where: Base-Base interactions energy: -176.404 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.817 local terms energy: -134.174567 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -27.097 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: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -254.495318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.495318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.495318 (E_RNA) where: Base-Base interactions energy: -114.856 where: short stacking energy: -68.957 Base-Backbone interact. energy: 0.029 local terms energy: -139.668809 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -784.144725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.144725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.144725 (E_RNA) where: Base-Base interactions energy: -534.533 where: short stacking energy: -249.081 Base-Backbone interact. energy: -0.124 local terms energy: -249.487741 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -779.247303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.247303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.247303 (E_RNA) where: Base-Base interactions energy: -525.238 where: short stacking energy: -219.633 Base-Backbone interact. energy: -1.045 local terms energy: -252.964304 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -71.204 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -711.802316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.802316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.802316 (E_RNA) where: Base-Base interactions energy: -483.089 where: short stacking energy: -223.474 Base-Backbone interact. energy: -0.639 local terms energy: -228.073953 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -687.604660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.604660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.604660 (E_RNA) where: Base-Base interactions energy: -451.322 where: short stacking energy: -213.635 Base-Backbone interact. energy: 0.903 local terms energy: -237.185673 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -67.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -579.645088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.645088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645088 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -179.410 Base-Backbone interact. energy: -0.046 local terms energy: -198.738803 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -47.229 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -619.076701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.076701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.076701 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -165.658 Base-Backbone interact. energy: 0.010 local terms energy: -208.681990 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -575.240865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.240865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240865 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -166.380 Base-Backbone interact. energy: 0.263 local terms energy: -198.806556 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -420.049284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.049284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.049284 (E_RNA) where: Base-Base interactions energy: -255.071 where: short stacking energy: -127.556 Base-Backbone interact. energy: -0.917 local terms energy: -164.060996 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -25.154 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: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -321.565773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.565773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.565773 (E_RNA) where: Base-Base interactions energy: -196.256 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.179 local terms energy: -125.130847 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -237.757959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.757959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.757959 (E_RNA) where: Base-Base interactions energy: -115.016 where: short stacking energy: -62.629 Base-Backbone interact. energy: -1.919 local terms energy: -120.823451 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -790.387648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.387648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.387648 (E_RNA) where: Base-Base interactions energy: -532.269 where: short stacking energy: -251.957 Base-Backbone interact. energy: -0.613 local terms energy: -257.506034 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -37.642 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -775.266916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.266916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.266916 (E_RNA) where: Base-Base interactions energy: -539.584 where: short stacking energy: -228.473 Base-Backbone interact. energy: -0.515 local terms energy: -235.168307 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -71.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -724.243367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.243367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.243367 (E_RNA) where: Base-Base interactions energy: -489.548 where: short stacking energy: -220.008 Base-Backbone interact. energy: 0.245 local terms energy: -234.940837 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -59.347 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: 489 Temperature: 1.050000 Total energy: -667.176905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.176905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.176905 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -208.047 Base-Backbone interact. energy: -0.575 local terms energy: -226.694132 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -600.216079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.216079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216079 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -194.286 Base-Backbone interact. energy: 2.711 local terms energy: -211.669826 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -569.165065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.165065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165065 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -185.284 Base-Backbone interact. energy: 2.546 local terms energy: -196.290379 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -603.511353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.511353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511353 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -171.520 Base-Backbone interact. energy: -1.496 local terms energy: -213.889645 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -452.957532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.957532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.957532 (E_RNA) where: Base-Base interactions energy: -283.753 where: short stacking energy: -131.815 Base-Backbone interact. energy: 0.644 local terms energy: -169.848603 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -283.635935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.635935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.635935 (E_RNA) where: Base-Base interactions energy: -145.156 where: short stacking energy: -70.768 Base-Backbone interact. energy: 0.626 local terms energy: -139.105826 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -200.483720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.483720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.483720 (E_RNA) where: Base-Base interactions energy: -72.799 where: short stacking energy: -68.418 Base-Backbone interact. energy: 1.951 local terms energy: -129.636124 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -4.770 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -795.476091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.476091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.476091 (E_RNA) where: Base-Base interactions energy: -543.099 where: short stacking energy: -233.278 Base-Backbone interact. energy: -0.732 local terms energy: -251.645312 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -771.515721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.515721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.515721 (E_RNA) where: Base-Base interactions energy: -522.898 where: short stacking energy: -244.668 Base-Backbone interact. energy: 1.091 local terms energy: -249.707836 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -695.644967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.644967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.644967 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -208.803 Base-Backbone interact. energy: 0.119 local terms energy: -241.297216 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -676.550136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.550136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.550136 (E_RNA) where: Base-Base interactions energy: -452.791 where: short stacking energy: -213.716 Base-Backbone interact. energy: -0.133 local terms energy: -223.626380 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -32.535 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -591.378444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.378444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378444 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -189.725 Base-Backbone interact. energy: -0.484 local terms energy: -187.158925 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -623.081949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.081949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.081949 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.242 local terms energy: -206.163019 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -577.637662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.637662 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.686 local terms energy: -189.434124 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -471.659617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.659617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.659617 (E_RNA) where: Base-Base interactions energy: -296.497 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.413 local terms energy: -174.749621 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -227.849275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.849275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.849275 (E_RNA) where: Base-Base interactions energy: -112.581 where: short stacking energy: -71.007 Base-Backbone interact. energy: 3.348 local terms energy: -118.616216 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: 5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -201.533137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.533137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.533137 (E_RNA) where: Base-Base interactions energy: -74.868 where: short stacking energy: -58.720 Base-Backbone interact. energy: 0.455 local terms energy: -127.120006 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -6.410 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) out arg RESULTS//1/SIRT1_CASC15-9771717e_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -795.053073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.053073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.053073 (E_RNA) where: Base-Base interactions energy: -538.642 where: short stacking energy: -239.422 Base-Backbone interact. energy: -0.325 local terms energy: -256.085811 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -38.765 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: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -755.718316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.718316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.718316 (E_RNA) where: Base-Base interactions energy: -522.388 where: short stacking energy: -224.591 Base-Backbone interact. energy: -0.334 local terms energy: -232.996218 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -698.526920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.526920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.526920 (E_RNA) where: Base-Base interactions energy: -471.766 where: short stacking energy: -219.661 Base-Backbone interact. energy: -0.415 local terms energy: -226.345359 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -662.620780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.620780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.620780 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -213.989 Base-Backbone interact. energy: 0.234 local terms energy: -232.181293 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -32.323 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -607.106427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.106427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.106427 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -183.217 Base-Backbone interact. energy: -0.405 local terms energy: -211.525857 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -634.564025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.564025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.564025 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -192.231 Base-Backbone interact. energy: -0.203 local terms energy: -218.335656 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -53.441 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -557.929940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929940 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -167.609 Base-Backbone interact. energy: -2.668 local terms energy: -167.328065 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -447.665007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.665007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.665007 (E_RNA) where: Base-Base interactions energy: -300.353 where: short stacking energy: -134.950 Base-Backbone interact. energy: 2.407 local terms energy: -149.719280 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -23.266 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -219.861593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.861593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.861593 (E_RNA) where: Base-Base interactions energy: -95.211 where: short stacking energy: -56.956 Base-Backbone interact. energy: 0.049 local terms energy: -124.699361 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: 10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -190.997581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.997581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.997581 (E_RNA) where: Base-Base interactions energy: -70.580 where: short stacking energy: -63.717 Base-Backbone interact. energy: -1.731 local terms energy: -118.686298 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: 14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -787.356484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.356484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.356484 (E_RNA) where: Base-Base interactions energy: -534.450 where: short stacking energy: -231.196 Base-Backbone interact. energy: -1.526 local terms energy: -251.381296 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -73.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -747.883432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.883432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.883432 (E_RNA) where: Base-Base interactions energy: -514.897 where: short stacking energy: -234.526 Base-Backbone interact. energy: 1.306 local terms energy: -234.293164 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -676.869180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.869180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.869180 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -219.341 Base-Backbone interact. energy: -0.631 local terms energy: -234.371092 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -669.130290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.130290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.130290 (E_RNA) where: Base-Base interactions energy: -456.499 where: short stacking energy: -201.136 Base-Backbone interact. energy: 0.142 local terms energy: -212.773261 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -616.790232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.790232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.790232 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -200.840 Base-Backbone interact. energy: -0.045 local terms energy: -196.210838 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -57.708 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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -613.165044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.165044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.165044 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -192.941 Base-Backbone interact. energy: 0.043 local terms energy: -208.290822 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -571.555292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.555292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.555292 (E_RNA) where: Base-Base interactions energy: -379.393 where: short stacking energy: -168.998 Base-Backbone interact. energy: -1.028 local terms energy: -191.133601 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -451.596234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.596234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.596234 (E_RNA) where: Base-Base interactions energy: -281.443 where: short stacking energy: -145.015 Base-Backbone interact. energy: 2.184 local terms energy: -172.337626 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -204.439654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.439654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.439654 (E_RNA) where: Base-Base interactions energy: -56.868 where: short stacking energy: -55.392 Base-Backbone interact. energy: 1.896 local terms energy: -149.467894 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -24.834 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -186.392770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.392770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.392770 (E_RNA) where: Base-Base interactions energy: -61.277 where: short stacking energy: -44.735 Base-Backbone interact. energy: -0.284 local terms energy: -124.832194 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: 3.524 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)