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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EBNA1_rna_g-quadrupl-c5f5eb15/inputs/seq.fa: 1 curr_seq: _GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGCAGGAGGGGCAGGAGGGGCAGGAGGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -113.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653125 (E_RNA) where: Base-Base interactions energy: -2.239 where: short stacking energy: -2.239 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -213.104452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.104452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.104452 (E_RNA) where: Base-Base interactions energy: -116.204 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.022 local terms energy: -96.878523 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -204.689655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.689655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.689655 (E_RNA) where: Base-Base interactions energy: -107.735 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.023 local terms energy: -96.932046 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -176.848935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.848935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.848935 (E_RNA) where: Base-Base interactions energy: -88.175 where: short stacking energy: -88.175 Base-Backbone interact. energy: -0.110 local terms energy: -88.563418 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -176.346283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.346283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.346283 (E_RNA) where: Base-Base interactions energy: -85.274 where: short stacking energy: -71.891 Base-Backbone interact. energy: -0.216 local terms energy: -90.855481 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -19.586 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: 2 Temperature: 1.100000 Total energy: -168.264252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.264252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.264252 (E_RNA) where: Base-Base interactions energy: -79.710 where: short stacking energy: -74.412 Base-Backbone interact. energy: -0.036 local terms energy: -88.518108 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -20.353 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -152.000215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.000215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.000215 (E_RNA) where: Base-Base interactions energy: -69.532 where: short stacking energy: -69.532 Base-Backbone interact. energy: -0.117 local terms energy: -82.351697 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -144.584455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.584455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.584455 (E_RNA) where: Base-Base interactions energy: -63.374 where: short stacking energy: -63.374 Base-Backbone interact. energy: -0.264 local terms energy: -80.946397 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -130.885501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.885501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.885501 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -53.471 Base-Backbone interact. energy: 1.855 local terms energy: -68.864619 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.231672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.231672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.231672 (E_RNA) where: Base-Base interactions energy: -53.144 where: short stacking energy: -49.785 Base-Backbone interact. energy: -1.525 local terms energy: -69.562620 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -119.739637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.739637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.739637 (E_RNA) where: Base-Base interactions energy: -47.481 where: short stacking energy: -35.383 Base-Backbone interact. energy: -0.491 local terms energy: -71.767219 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -2.337 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -212.668696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.668696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.668696 (E_RNA) where: Base-Base interactions energy: -104.527 where: short stacking energy: -101.288 Base-Backbone interact. energy: -0.119 local terms energy: -108.022695 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -25.540 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -232.215459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.215459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.215459 (E_RNA) where: Base-Base interactions energy: -137.091 where: short stacking energy: -102.874 Base-Backbone interact. energy: -0.087 local terms energy: -95.038113 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -27.723 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -203.533787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.533787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.533787 (E_RNA) where: Base-Base interactions energy: -98.920 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.141 local terms energy: -104.472936 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -219.370002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.370002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.370002 (E_RNA) where: Base-Base interactions energy: -127.853 where: short stacking energy: -92.143 Base-Backbone interact. energy: -0.104 local terms energy: -91.413027 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -175.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.707628 (E_RNA) where: Base-Base interactions energy: -94.584 where: short stacking energy: -74.160 Base-Backbone interact. energy: -1.401 local terms energy: -79.722781 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -203.294232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.294232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.294232 (E_RNA) where: Base-Base interactions energy: -117.836 where: short stacking energy: -88.451 Base-Backbone interact. energy: 0.952 local terms energy: -86.409415 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -130.693887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.693887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.693887 (E_RNA) where: Base-Base interactions energy: -51.547 where: short stacking energy: -44.875 Base-Backbone interact. energy: 1.248 local terms energy: -80.394749 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -135.621450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.621450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.621450 (E_RNA) where: Base-Base interactions energy: -68.145 where: short stacking energy: -68.145 Base-Backbone interact. energy: 1.826 local terms energy: -69.302575 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -12.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -137.227402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.227402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.227402 (E_RNA) where: Base-Base interactions energy: -68.385 where: short stacking energy: -68.385 Base-Backbone interact. energy: 0.308 local terms energy: -69.150402 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -111.383454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.383454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.383454 (E_RNA) where: Base-Base interactions energy: -42.715 where: short stacking energy: -30.922 Base-Backbone interact. energy: -0.433 local terms energy: -68.235824 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -250.647635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.647635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.647635 (E_RNA) where: Base-Base interactions energy: -149.017 where: short stacking energy: -105.913 Base-Backbone interact. energy: 0.447 local terms energy: -102.076657 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -209.882148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.882148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.882148 (E_RNA) where: Base-Base interactions energy: -112.025 where: short stacking energy: -98.495 Base-Backbone interact. energy: -0.215 local terms energy: -97.642355 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -217.767653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.767653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.767653 (E_RNA) where: Base-Base interactions energy: -127.056 where: short stacking energy: -93.055 Base-Backbone interact. energy: -0.383 local terms energy: -90.329007 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -163.049278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.049278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.049278 (E_RNA) where: Base-Base interactions energy: -81.627 where: short stacking energy: -73.942 Base-Backbone interact. energy: -0.185 local terms energy: -81.237128 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -210.800158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.800158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.800158 (E_RNA) where: Base-Base interactions energy: -124.320 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.118 local terms energy: -86.362076 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -17.761 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -166.762897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.762897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.762897 (E_RNA) where: Base-Base interactions energy: -91.370 where: short stacking energy: -65.135 Base-Backbone interact. energy: -0.643 local terms energy: -74.749706 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -15.233 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -138.592801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.592801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.592801 (E_RNA) where: Base-Base interactions energy: -64.528 where: short stacking energy: -50.588 Base-Backbone interact. energy: 0.062 local terms energy: -74.126423 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -124.757821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.757821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.757821 (E_RNA) where: Base-Base interactions energy: -52.233 where: short stacking energy: -48.601 Base-Backbone interact. energy: -0.816 local terms energy: -71.708995 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -117.379419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.379419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.379419 (E_RNA) where: Base-Base interactions energy: -58.811 where: short stacking energy: -51.656 Base-Backbone interact. energy: -0.602 local terms energy: -57.966640 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -113.639371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.639371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.639371 (E_RNA) where: Base-Base interactions energy: -47.316 where: short stacking energy: -41.192 Base-Backbone interact. energy: -0.315 local terms energy: -66.007864 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -6.542 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -258.054440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.054440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.054440 (E_RNA) where: Base-Base interactions energy: -151.018 where: short stacking energy: -101.346 Base-Backbone interact. energy: 1.398 local terms energy: -108.434348 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -27.409 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -232.520424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.520424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.520424 (E_RNA) where: Base-Base interactions energy: -132.558 where: short stacking energy: -87.417 Base-Backbone interact. energy: -0.020 local terms energy: -99.942641 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -180.601847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.601847 (E_RNA) where: Base-Base interactions energy: -101.988 where: short stacking energy: -82.134 Base-Backbone interact. energy: -0.615 local terms energy: -77.999580 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -12.835 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -215.477145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.477145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.477145 (E_RNA) where: Base-Base interactions energy: -118.322 where: short stacking energy: -88.264 Base-Backbone interact. energy: 1.109 local terms energy: -98.263702 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -191.799816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.799816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.799816 (E_RNA) where: Base-Base interactions energy: -99.248 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.424 local terms energy: -92.127815 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -154.785757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.785757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.785757 (E_RNA) where: Base-Base interactions energy: -85.066 where: short stacking energy: -59.410 Base-Backbone interact. energy: -0.243 local terms energy: -69.476728 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -143.043925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.043925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.043925 (E_RNA) where: Base-Base interactions energy: -70.899 where: short stacking energy: -51.156 Base-Backbone interact. energy: -0.117 local terms energy: -72.027172 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -138.910331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.910331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.910331 (E_RNA) where: Base-Base interactions energy: -70.136 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.121 local terms energy: -68.652916 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -158.537924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.537924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.537924 (E_RNA) where: Base-Base interactions energy: -82.162 where: short stacking energy: -47.221 Base-Backbone interact. energy: -0.485 local terms energy: -75.890825 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -112.072688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.072688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.072688 (E_RNA) where: Base-Base interactions energy: -45.543 where: short stacking energy: -44.726 Base-Backbone interact. energy: 1.921 local terms energy: -68.450768 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -6.411 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -261.260029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.260029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.260029 (E_RNA) where: Base-Base interactions energy: -165.722 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.541 local terms energy: -94.996288 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -261.567389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.567389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.567389 (E_RNA) where: Base-Base interactions energy: -156.555 where: short stacking energy: -101.989 Base-Backbone interact. energy: 0.038 local terms energy: -105.049589 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -213.836017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.836017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.836017 (E_RNA) where: Base-Base interactions energy: -121.118 where: short stacking energy: -89.195 Base-Backbone interact. energy: 0.108 local terms energy: -92.825215 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -193.227792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.227792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.227792 (E_RNA) where: Base-Base interactions energy: -98.201 where: short stacking energy: -82.505 Base-Backbone interact. energy: -1.062 local terms energy: -93.964506 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -185.838246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.838246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.838246 (E_RNA) where: Base-Base interactions energy: -99.404 where: short stacking energy: -68.048 Base-Backbone interact. energy: 0.146 local terms energy: -86.580938 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -16.343 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: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -183.910055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.910055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.910055 (E_RNA) where: Base-Base interactions energy: -99.051 where: short stacking energy: -69.221 Base-Backbone interact. energy: -0.296 local terms energy: -84.562446 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -141.351136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.351136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.351136 (E_RNA) where: Base-Base interactions energy: -65.153 where: short stacking energy: -61.060 Base-Backbone interact. energy: -0.044 local terms energy: -76.153989 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -144.870133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.870133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.870133 (E_RNA) where: Base-Base interactions energy: -67.397 where: short stacking energy: -51.678 Base-Backbone interact. energy: -0.213 local terms energy: -77.260642 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.595315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.595315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.595315 (E_RNA) where: Base-Base interactions energy: -49.375 where: short stacking energy: -33.860 Base-Backbone interact. energy: -0.272 local terms energy: -65.947752 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -154.953581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.953581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.953581 (E_RNA) where: Base-Base interactions energy: -75.835 where: short stacking energy: -49.789 Base-Backbone interact. energy: -0.182 local terms energy: -78.936191 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -10.016 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -252.854871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.854871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.854871 (E_RNA) where: Base-Base interactions energy: -159.303 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.048 local terms energy: -93.504074 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -19.006 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -256.512430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.512430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.512430 (E_RNA) where: Base-Base interactions energy: -155.374 where: short stacking energy: -96.752 Base-Backbone interact. energy: -1.574 local terms energy: -99.564538 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -234.144152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.144152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.144152 (E_RNA) where: Base-Base interactions energy: -141.202 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.134 local terms energy: -92.808549 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -185.728674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.728674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.728674 (E_RNA) where: Base-Base interactions energy: -103.281 where: short stacking energy: -94.584 Base-Backbone interact. energy: 1.151 local terms energy: -83.598258 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -20.653 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: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -159.995009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.995009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.995009 (E_RNA) where: Base-Base interactions energy: -82.795 where: short stacking energy: -71.957 Base-Backbone interact. energy: -0.115 local terms energy: -77.085288 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -160.516707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.516707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.516707 (E_RNA) where: Base-Base interactions energy: -82.544 where: short stacking energy: -66.721 Base-Backbone interact. energy: -1.053 local terms energy: -76.919711 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -199.962283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.962283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.962283 (E_RNA) where: Base-Base interactions energy: -116.840 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.121 local terms energy: -83.001545 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -125.584355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.584355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.584355 (E_RNA) where: Base-Base interactions energy: -52.216 where: short stacking energy: -41.230 Base-Backbone interact. energy: -0.470 local terms energy: -72.898456 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -124.497904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.497904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.497904 (E_RNA) where: Base-Base interactions energy: -62.484 where: short stacking energy: -40.172 Base-Backbone interact. energy: -1.064 local terms energy: -60.949194 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -3.216 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -116.230945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.230945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.230945 (E_RNA) where: Base-Base interactions energy: -46.061 where: short stacking energy: -40.819 Base-Backbone interact. energy: -0.277 local terms energy: -69.892686 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -247.646796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.646796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.646796 (E_RNA) where: Base-Base interactions energy: -142.553 where: short stacking energy: -98.701 Base-Backbone interact. energy: -1.804 local terms energy: -103.290261 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -260.592452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.592452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.592452 (E_RNA) where: Base-Base interactions energy: -151.279 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.605 local terms energy: -108.708517 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -229.367659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.367659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.367659 (E_RNA) where: Base-Base interactions energy: -130.606 where: short stacking energy: -102.056 Base-Backbone interact. energy: 0.148 local terms energy: -98.910024 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -211.525957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.525957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.525957 (E_RNA) where: Base-Base interactions energy: -121.707 where: short stacking energy: -76.559 Base-Backbone interact. energy: -0.102 local terms energy: -89.717078 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -16.131 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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -180.098735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.098735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.098735 (E_RNA) where: Base-Base interactions energy: -85.259 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.419 local terms energy: -94.421020 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -153.410614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.410614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.410614 (E_RNA) where: Base-Base interactions energy: -70.955 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.066 local terms energy: -82.389410 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.176 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: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -188.927661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.927661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.927661 (E_RNA) where: Base-Base interactions energy: -107.444 where: short stacking energy: -81.472 Base-Backbone interact. energy: -1.191 local terms energy: -80.293223 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -137.086839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.086839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.086839 (E_RNA) where: Base-Base interactions energy: -60.821 where: short stacking energy: -57.586 Base-Backbone interact. energy: -0.274 local terms energy: -75.991237 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -120.719588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.719588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.719588 (E_RNA) where: Base-Base interactions energy: -53.840 where: short stacking energy: -47.259 Base-Backbone interact. energy: 0.725 local terms energy: -67.605111 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -11.784 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -121.758544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.758544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.758544 (E_RNA) where: Base-Base interactions energy: -55.130 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.233 local terms energy: -66.394951 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -7.841 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -238.976370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.976370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.976370 (E_RNA) where: Base-Base interactions energy: -139.772 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.079 local terms energy: -99.125370 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -245.075344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.075344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.075344 (E_RNA) where: Base-Base interactions energy: -133.415 where: short stacking energy: -103.448 Base-Backbone interact. energy: -0.005 local terms energy: -111.654866 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -224.758571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.758571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.758571 (E_RNA) where: Base-Base interactions energy: -129.634 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.388 local terms energy: -94.737024 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -207.976031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.976031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.976031 (E_RNA) where: Base-Base interactions energy: -124.836 where: short stacking energy: -72.977 Base-Backbone interact. energy: -0.006 local terms energy: -83.134110 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -192.551866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.551866 (E_RNA) where: Base-Base interactions energy: -109.076 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.628 local terms energy: -82.847763 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -172.521992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.521992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.521992 (E_RNA) where: Base-Base interactions energy: -85.546 where: short stacking energy: -62.479 Base-Backbone interact. energy: -0.040 local terms energy: -86.936136 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -140.600676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.600676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.600676 (E_RNA) where: Base-Base interactions energy: -61.882 where: short stacking energy: -60.634 Base-Backbone interact. energy: -0.021 local terms energy: -78.698105 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -116.121081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.121081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.121081 (E_RNA) where: Base-Base interactions energy: -48.363 where: short stacking energy: -47.541 Base-Backbone interact. energy: 1.029 local terms energy: -68.787415 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -6.010 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -128.894824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.894824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.894824 (E_RNA) where: Base-Base interactions energy: -54.302 where: short stacking energy: -53.588 Base-Backbone interact. energy: 0.626 local terms energy: -75.218348 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -125.943455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.943455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.943455 (E_RNA) where: Base-Base interactions energy: -53.283 where: short stacking energy: -53.283 Base-Backbone interact. energy: -0.168 local terms energy: -72.492363 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -243.107021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.107021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.107021 (E_RNA) where: Base-Base interactions energy: -133.154 where: short stacking energy: -102.047 Base-Backbone interact. energy: -0.502 local terms energy: -109.451444 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -239.044146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.044146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.044146 (E_RNA) where: Base-Base interactions energy: -129.704 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.115 local terms energy: -109.224712 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -28.913 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -228.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.857750 (E_RNA) where: Base-Base interactions energy: -128.601 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.576 local terms energy: -99.680510 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -195.359350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.359350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.359350 (E_RNA) where: Base-Base interactions energy: -104.250 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.396 local terms energy: -90.713359 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -10.287 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -165.992615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.992615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.992615 (E_RNA) where: Base-Base interactions energy: -81.389 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.946 local terms energy: -83.657459 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -189.927333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.927333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927333 (E_RNA) where: Base-Base interactions energy: -105.508 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.029 local terms energy: -84.390492 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -151.592716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.592716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.592716 (E_RNA) where: Base-Base interactions energy: -70.856 where: short stacking energy: -70.856 Base-Backbone interact. energy: 0.924 local terms energy: -81.660499 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -10.960 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: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -124.154670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.154670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.154670 (E_RNA) where: Base-Base interactions energy: -53.891 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.382 local terms energy: -69.880772 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -137.226430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.226430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.226430 (E_RNA) where: Base-Base interactions energy: -64.183 where: short stacking energy: -50.521 Base-Backbone interact. energy: -0.596 local terms energy: -72.447075 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -116.358989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.358989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.358989 (E_RNA) where: Base-Base interactions energy: -51.432 where: short stacking energy: -43.654 Base-Backbone interact. energy: -0.215 local terms energy: -64.712367 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -2.911 tors. eta vs tors. theta energy: -6.291 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -239.418506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.418506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.418506 (E_RNA) where: Base-Base interactions energy: -143.187 where: short stacking energy: -108.416 Base-Backbone interact. energy: -1.106 local terms energy: -95.126417 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -23.458 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -242.606962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.606962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.606962 (E_RNA) where: Base-Base interactions energy: -147.926 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.273 local terms energy: -94.407184 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -19.569 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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -218.788022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.788022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.788022 (E_RNA) where: Base-Base interactions energy: -128.872 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.502 local terms energy: -89.413486 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -173.864257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.864257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.864257 (E_RNA) where: Base-Base interactions energy: -91.220 where: short stacking energy: -73.980 Base-Backbone interact. energy: -0.209 local terms energy: -82.436008 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -11.323 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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -178.091615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.091615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.091615 (E_RNA) where: Base-Base interactions energy: -91.661 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.087 local terms energy: -86.343861 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -182.050519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.050519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.050519 (E_RNA) where: Base-Base interactions energy: -114.909 where: short stacking energy: -77.787 Base-Backbone interact. energy: -1.024 local terms energy: -66.117195 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -2.866 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -164.408063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.408063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.408063 (E_RNA) where: Base-Base interactions energy: -87.176 where: short stacking energy: -58.140 Base-Backbone interact. energy: -1.205 local terms energy: -76.027186 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -9.461 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: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -126.134860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.134860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.134860 (E_RNA) where: Base-Base interactions energy: -52.649 where: short stacking energy: -52.649 Base-Backbone interact. energy: -0.012 local terms energy: -73.474067 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -15.848 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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -120.993392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.993392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.993392 (E_RNA) where: Base-Base interactions energy: -51.275 where: short stacking energy: -50.357 Base-Backbone interact. energy: -0.390 local terms energy: -69.328701 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -131.214252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.214252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.214252 (E_RNA) where: Base-Base interactions energy: -60.991 where: short stacking energy: -49.761 Base-Backbone interact. energy: -0.102 local terms energy: -70.120998 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -14.271 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -255.826367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.826367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.826367 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -106.607 Base-Backbone interact. energy: -1.202 local terms energy: -106.959669 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -15.186 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -212.735910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.735910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.735910 (E_RNA) where: Base-Base interactions energy: -117.230 where: short stacking energy: -82.381 Base-Backbone interact. energy: -0.888 local terms energy: -94.618242 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -17.861 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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -227.856829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.856829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.856829 (E_RNA) where: Base-Base interactions energy: -126.686 where: short stacking energy: -91.081 Base-Backbone interact. energy: -0.013 local terms energy: -101.157920 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -19.947 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -191.124689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.124689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.124689 (E_RNA) where: Base-Base interactions energy: -103.764 where: short stacking energy: -83.039 Base-Backbone interact. energy: -0.094 local terms energy: -87.265966 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -15.833 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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -179.008930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.008930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.008930 (E_RNA) where: Base-Base interactions energy: -105.840 where: short stacking energy: -70.828 Base-Backbone interact. energy: 1.177 local terms energy: -74.345395 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -9.200 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -171.323479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.323479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.323479 (E_RNA) where: Base-Base interactions energy: -97.917 where: short stacking energy: -89.546 Base-Backbone interact. energy: -0.203 local terms energy: -73.203200 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -10.607 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -135.888149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.888149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.888149 (E_RNA) where: Base-Base interactions energy: -70.609 where: short stacking energy: -42.297 Base-Backbone interact. energy: -0.651 local terms energy: -64.627638 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: 1.299 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: 12 Temperature: 1.250000 Total energy: -136.999184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.999184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.999184 (E_RNA) where: Base-Base interactions energy: -51.490 where: short stacking energy: -51.427 Base-Backbone interact. energy: -0.691 local terms energy: -84.818314 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -132.075117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.075117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.075117 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -53.037 Base-Backbone interact. energy: -0.305 local terms energy: -69.323694 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -126.884019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.884019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.884019 (E_RNA) where: Base-Base interactions energy: -61.088 where: short stacking energy: -51.027 Base-Backbone interact. energy: -1.040 local terms energy: -64.756359 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -258.272439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.272439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.272439 (E_RNA) where: Base-Base interactions energy: -149.557 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.620 local terms energy: -108.095844 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -243.910007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.910007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.910007 (E_RNA) where: Base-Base interactions energy: -141.990 where: short stacking energy: -105.770 Base-Backbone interact. energy: -0.017 local terms energy: -101.903800 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -191.481332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.481332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.481332 (E_RNA) where: Base-Base interactions energy: -92.928 where: short stacking energy: -91.268 Base-Backbone interact. energy: -0.033 local terms energy: -98.519852 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -219.570423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.570423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.570423 (E_RNA) where: Base-Base interactions energy: -121.403 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.012 local terms energy: -98.156108 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -161.883097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.883097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.883097 (E_RNA) where: Base-Base interactions energy: -78.245 where: short stacking energy: -72.814 Base-Backbone interact. energy: 0.307 local terms energy: -83.945367 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -11.766 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -160.921798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.921798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.921798 (E_RNA) where: Base-Base interactions energy: -73.690 where: short stacking energy: -66.682 Base-Backbone interact. energy: -0.759 local terms energy: -86.472040 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -142.315095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.315095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.315095 (E_RNA) where: Base-Base interactions energy: -68.014 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.387 local terms energy: -73.914260 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -132.743182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.743182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.743182 (E_RNA) where: Base-Base interactions energy: -55.399 where: short stacking energy: -54.952 Base-Backbone interact. energy: -0.166 local terms energy: -77.177591 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -140.155259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.155259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.155259 (E_RNA) where: Base-Base interactions energy: -52.713 where: short stacking energy: -51.135 Base-Backbone interact. energy: -0.109 local terms energy: -87.332911 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -120.230779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.230779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.230779 (E_RNA) where: Base-Base interactions energy: -52.927 where: short stacking energy: -52.927 Base-Backbone interact. energy: -0.210 local terms energy: -67.093728 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -255.196306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.196306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.196306 (E_RNA) where: Base-Base interactions energy: -146.907 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.007 local terms energy: -108.282323 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -251.342163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.342163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.342163 (E_RNA) where: Base-Base interactions energy: -139.902 where: short stacking energy: -101.835 Base-Backbone interact. energy: -0.591 local terms energy: -110.849990 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -27.162 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -232.309542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.309542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.309542 (E_RNA) where: Base-Base interactions energy: -130.295 where: short stacking energy: -100.822 Base-Backbone interact. energy: -0.812 local terms energy: -101.201985 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -24.503 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -173.764822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.764822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.764822 (E_RNA) where: Base-Base interactions energy: -90.697 where: short stacking energy: -72.511 Base-Backbone interact. energy: -0.075 local terms energy: -82.992473 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -14.709 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -200.256878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.256878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.256878 (E_RNA) where: Base-Base interactions energy: -121.794 where: short stacking energy: -89.853 Base-Backbone interact. energy: 1.099 local terms energy: -79.560953 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -16.986 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: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -166.893869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.893869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.893869 (E_RNA) where: Base-Base interactions energy: -80.514 where: short stacking energy: -68.679 Base-Backbone interact. energy: -0.326 local terms energy: -86.054393 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -150.380733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.380733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.380733 (E_RNA) where: Base-Base interactions energy: -72.238 where: short stacking energy: -69.709 Base-Backbone interact. energy: -0.086 local terms energy: -78.056275 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -13.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -122.691692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.691692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.691692 (E_RNA) where: Base-Base interactions energy: -58.187 where: short stacking energy: -42.375 Base-Backbone interact. energy: -0.912 local terms energy: -63.592689 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -133.567608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.567608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.567608 (E_RNA) where: Base-Base interactions energy: -67.889 where: short stacking energy: -50.927 Base-Backbone interact. energy: -0.330 local terms energy: -65.348741 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -10.024 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: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -111.373779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.373779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.373779 (E_RNA) where: Base-Base interactions energy: -50.129 where: short stacking energy: -46.027 Base-Backbone interact. energy: -0.216 local terms energy: -61.029176 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -260.620801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.620801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.620801 (E_RNA) where: Base-Base interactions energy: -157.125 where: short stacking energy: -110.049 Base-Backbone interact. energy: -0.390 local terms energy: -103.105992 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -260.165182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.165182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.165182 (E_RNA) where: Base-Base interactions energy: -155.937 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.098 local terms energy: -104.130028 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -242.969785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.969785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.969785 (E_RNA) where: Base-Base interactions energy: -139.399 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.685 local terms energy: -102.885962 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -222.380348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.380348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.380348 (E_RNA) where: Base-Base interactions energy: -126.361 where: short stacking energy: -95.341 Base-Backbone interact. energy: -0.051 local terms energy: -95.968064 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -169.012857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.012857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.012857 (E_RNA) where: Base-Base interactions energy: -80.932 where: short stacking energy: -67.884 Base-Backbone interact. energy: -1.007 local terms energy: -87.073701 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -189.996795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.996795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.996795 (E_RNA) where: Base-Base interactions energy: -113.328 where: short stacking energy: -78.523 Base-Backbone interact. energy: 0.589 local terms energy: -77.258103 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -142.433868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.433868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.433868 (E_RNA) where: Base-Base interactions energy: -65.182 where: short stacking energy: -64.945 Base-Backbone interact. energy: 0.651 local terms energy: -77.902875 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -159.234667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.234667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.234667 (E_RNA) where: Base-Base interactions energy: -82.109 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.150 local terms energy: -76.975186 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -8.661 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -122.878413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.878413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.878413 (E_RNA) where: Base-Base interactions energy: -53.347 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.313 local terms energy: -69.218426 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -123.884005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.884005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.884005 (E_RNA) where: Base-Base interactions energy: -55.291 where: short stacking energy: -54.062 Base-Backbone interact. energy: -0.241 local terms energy: -68.351408 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -266.811680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.811680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.811680 (E_RNA) where: Base-Base interactions energy: -155.931 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.050 local terms energy: -110.830599 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -269.388803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.388803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.388803 (E_RNA) where: Base-Base interactions energy: -161.196 where: short stacking energy: -102.075 Base-Backbone interact. energy: -0.604 local terms energy: -107.589427 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -24.311 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: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -230.733994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.733994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.733994 (E_RNA) where: Base-Base interactions energy: -130.969 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.273 local terms energy: -99.492128 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -236.372583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.372583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.372583 (E_RNA) where: Base-Base interactions energy: -138.419 where: short stacking energy: -97.127 Base-Backbone interact. energy: -0.033 local terms energy: -97.920544 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -209.104031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.104031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.104031 (E_RNA) where: Base-Base interactions energy: -118.765 where: short stacking energy: -78.373 Base-Backbone interact. energy: -0.311 local terms energy: -90.028380 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -153.538734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.538734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.538734 (E_RNA) where: Base-Base interactions energy: -77.530 where: short stacking energy: -61.383 Base-Backbone interact. energy: -0.214 local terms energy: -75.794601 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -10.473 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: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -123.732951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.732951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.732951 (E_RNA) where: Base-Base interactions energy: -59.433 where: short stacking energy: -55.533 Base-Backbone interact. energy: -0.176 local terms energy: -64.124356 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -145.471934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.471934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.471934 (E_RNA) where: Base-Base interactions energy: -74.650 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.932 local terms energy: -69.890007 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -5.648 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: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -117.959316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.959316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.959316 (E_RNA) where: Base-Base interactions energy: -38.631 where: short stacking energy: -38.631 Base-Backbone interact. energy: -0.333 local terms energy: -78.995728 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -119.605954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.605954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.605954 (E_RNA) where: Base-Base interactions energy: -58.371 where: short stacking energy: -39.637 Base-Backbone interact. energy: -0.310 local terms energy: -60.925192 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -3.435 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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -257.288029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.288029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.288029 (E_RNA) where: Base-Base interactions energy: -155.482 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.380 local terms energy: -101.426543 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -249.071957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.071957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.071957 (E_RNA) where: Base-Base interactions energy: -144.670 where: short stacking energy: -93.580 Base-Backbone interact. energy: -0.148 local terms energy: -104.253434 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -18.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -247.973550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.973550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.973550 (E_RNA) where: Base-Base interactions energy: -146.885 where: short stacking energy: -105.482 Base-Backbone interact. energy: -0.920 local terms energy: -100.168798 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -231.596891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.596891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.596891 (E_RNA) where: Base-Base interactions energy: -130.586 where: short stacking energy: -88.700 Base-Backbone interact. energy: 0.707 local terms energy: -101.717284 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -21.370 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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -199.456599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.456599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.456599 (E_RNA) where: Base-Base interactions energy: -116.232 where: short stacking energy: -80.769 Base-Backbone interact. energy: -0.249 local terms energy: -82.976009 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.167 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: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -184.541121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.541121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.541121 (E_RNA) where: Base-Base interactions energy: -90.223 where: short stacking energy: -74.821 Base-Backbone interact. energy: -0.027 local terms energy: -94.291429 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -13.944 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: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -143.639353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.639353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.639353 (E_RNA) where: Base-Base interactions energy: -75.239 where: short stacking energy: -68.401 Base-Backbone interact. energy: -0.132 local terms energy: -68.268815 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -129.829889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.829889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.829889 (E_RNA) where: Base-Base interactions energy: -53.665 where: short stacking energy: -52.689 Base-Backbone interact. energy: -0.565 local terms energy: -75.599278 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -123.985332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.985332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.985332 (E_RNA) where: Base-Base interactions energy: -44.346 where: short stacking energy: -44.346 Base-Backbone interact. energy: -0.638 local terms energy: -79.001384 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -120.091723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.091723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.091723 (E_RNA) where: Base-Base interactions energy: -52.638 where: short stacking energy: -38.464 Base-Backbone interact. energy: 0.506 local terms energy: -67.959592 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -257.445250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.445250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.445250 (E_RNA) where: Base-Base interactions energy: -141.770 where: short stacking energy: -109.348 Base-Backbone interact. energy: -0.070 local terms energy: -115.605039 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -26.883 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -237.030607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.030607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.030607 (E_RNA) where: Base-Base interactions energy: -147.863 where: short stacking energy: -96.850 Base-Backbone interact. energy: -0.337 local terms energy: -88.830724 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -14.911 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -249.617826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.617826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.617826 (E_RNA) where: Base-Base interactions energy: -145.770 where: short stacking energy: -112.701 Base-Backbone interact. energy: 0.018 local terms energy: -103.865682 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -234.012884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.012884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.012884 (E_RNA) where: Base-Base interactions energy: -140.111 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.278 local terms energy: -93.623613 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -209.742978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.742978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.742978 (E_RNA) where: Base-Base interactions energy: -115.464 where: short stacking energy: -83.811 Base-Backbone interact. energy: -0.686 local terms energy: -93.593231 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -177.189206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.189206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.189206 (E_RNA) where: Base-Base interactions energy: -95.898 where: short stacking energy: -72.462 Base-Backbone interact. energy: 0.853 local terms energy: -82.143322 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -135.858162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.858162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.858162 (E_RNA) where: Base-Base interactions energy: -58.527 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.400 local terms energy: -76.931047 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -125.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.684334 (E_RNA) where: Base-Base interactions energy: -61.137 where: short stacking energy: -43.596 Base-Backbone interact. energy: 0.040 local terms energy: -64.587498 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -113.874250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.874250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.874250 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -49.397 Base-Backbone interact. energy: 0.204 local terms energy: -63.474955 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -3.240 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -124.253011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.253011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.253011 (E_RNA) where: Base-Base interactions energy: -61.123 where: short stacking energy: -43.584 Base-Backbone interact. energy: 0.133 local terms energy: -63.262480 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -267.009211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.009211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.009211 (E_RNA) where: Base-Base interactions energy: -152.542 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.503 local terms energy: -113.964470 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -32.623 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -247.812008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.812008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.812008 (E_RNA) where: Base-Base interactions energy: -146.248 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.148 local terms energy: -101.416583 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -234.974070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.974070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.974070 (E_RNA) where: Base-Base interactions energy: -137.089 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.590 local terms energy: -97.295212 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -221.663229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.663229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.663229 (E_RNA) where: Base-Base interactions energy: -123.948 where: short stacking energy: -89.642 Base-Backbone interact. energy: -0.077 local terms energy: -97.637886 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -20.603 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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -198.312078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.312078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.312078 (E_RNA) where: Base-Base interactions energy: -112.127 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.428 local terms energy: -85.756886 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -17.206 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: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -171.339066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.339066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.339066 (E_RNA) where: Base-Base interactions energy: -83.244 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.085 local terms energy: -88.010443 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -133.928744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.928744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.928744 (E_RNA) where: Base-Base interactions energy: -52.695 where: short stacking energy: -52.695 Base-Backbone interact. energy: -0.042 local terms energy: -81.191211 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -5.795 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -116.233306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.233306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.233306 (E_RNA) where: Base-Base interactions energy: -55.493 where: short stacking energy: -54.133 Base-Backbone interact. energy: 3.863 local terms energy: -64.603304 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -7.820 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: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -123.746059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.746059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.746059 (E_RNA) where: Base-Base interactions energy: -53.965 where: short stacking energy: -53.965 Base-Backbone interact. energy: -0.231 local terms energy: -69.550987 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -122.045813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.045813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.045813 (E_RNA) where: Base-Base interactions energy: -53.802 where: short stacking energy: -53.802 Base-Backbone interact. energy: -0.202 local terms energy: -68.041767 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -254.839383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.839383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.839383 (E_RNA) where: Base-Base interactions energy: -148.250 where: short stacking energy: -104.824 Base-Backbone interact. energy: -0.056 local terms energy: -106.533366 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -252.154988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.154988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.154988 (E_RNA) where: Base-Base interactions energy: -153.504 where: short stacking energy: -106.976 Base-Backbone interact. energy: -0.794 local terms energy: -97.856446 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -20.129 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -234.297926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.297926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.297926 (E_RNA) where: Base-Base interactions energy: -139.048 where: short stacking energy: -107.227 Base-Backbone interact. energy: -0.001 local terms energy: -95.248837 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -18.849 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: 20 Temperature: 1.050000 Total energy: -228.971968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.971968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.971968 (E_RNA) where: Base-Base interactions energy: -139.854 where: short stacking energy: -92.009 Base-Backbone interact. energy: 0.453 local terms energy: -89.570161 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -208.957480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.957480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.957480 (E_RNA) where: Base-Base interactions energy: -128.974 where: short stacking energy: -87.152 Base-Backbone interact. energy: -0.192 local terms energy: -79.792229 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -18.584 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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -154.607207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.607207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.607207 (E_RNA) where: Base-Base interactions energy: -79.819 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.214 local terms energy: -74.574193 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -145.305049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.305049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.305049 (E_RNA) where: Base-Base interactions energy: -56.037 where: short stacking energy: -52.795 Base-Backbone interact. energy: -1.815 local terms energy: -87.453271 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -142.192615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.192615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.192615 (E_RNA) where: Base-Base interactions energy: -62.741 where: short stacking energy: -60.772 Base-Backbone interact. energy: -0.088 local terms energy: -79.363498 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -155.687925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.687925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.687925 (E_RNA) where: Base-Base interactions energy: -74.076 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.016 local terms energy: -81.595208 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -110.136389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.136389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.136389 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -35.890 Base-Backbone interact. energy: -0.359 local terms energy: -73.061109 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -10.879 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -271.039056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.039056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.039056 (E_RNA) where: Base-Base interactions energy: -167.905 where: short stacking energy: -114.538 Base-Backbone interact. energy: -1.736 local terms energy: -101.397801 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -28.930 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: 21 Temperature: 0.950000 Total energy: -265.140861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.140861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.140861 (E_RNA) where: Base-Base interactions energy: -153.505 where: short stacking energy: -113.025 Base-Backbone interact. energy: -1.547 local terms energy: -110.088106 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -220.608169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.608169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.608169 (E_RNA) where: Base-Base interactions energy: -127.407 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.115 local terms energy: -93.086282 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -17.238 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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -240.092738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.092738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.092738 (E_RNA) where: Base-Base interactions energy: -137.335 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.006 local terms energy: -102.751748 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -207.909788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.909788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.909788 (E_RNA) where: Base-Base interactions energy: -123.718 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.333 local terms energy: -83.858686 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -142.545429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.545429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.545429 (E_RNA) where: Base-Base interactions energy: -68.461 where: short stacking energy: -48.529 Base-Backbone interact. energy: -0.653 local terms energy: -73.430835 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -9.544 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -6.895 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: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -151.646512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.646512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.646512 (E_RNA) where: Base-Base interactions energy: -73.396 where: short stacking energy: -73.311 Base-Backbone interact. energy: 1.225 local terms energy: -79.475422 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -10.207 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: 21 Temperature: 1.250000 Total energy: -128.124855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.124855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.124855 (E_RNA) where: Base-Base interactions energy: -54.537 where: short stacking energy: -53.219 Base-Backbone interact. energy: -0.414 local terms energy: -73.173445 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -127.318517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.318517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.318517 (E_RNA) where: Base-Base interactions energy: -52.425 where: short stacking energy: -52.425 Base-Backbone interact. energy: 1.123 local terms energy: -76.016577 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -120.277330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.277330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.277330 (E_RNA) where: Base-Base interactions energy: -50.610 where: short stacking energy: -40.117 Base-Backbone interact. energy: -0.334 local terms energy: -69.333432 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -3.213 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -277.541098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.541098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.541098 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -122.410 Base-Backbone interact. energy: -0.123 local terms energy: -110.483403 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -274.120557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.120557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.120557 (E_RNA) where: Base-Base interactions energy: -166.144 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.053 local terms energy: -107.923880 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -27.845 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -233.085293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.085293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.085293 (E_RNA) where: Base-Base interactions energy: -132.012 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.229 local terms energy: -100.844327 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -20.466 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -220.609683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.609683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.609683 (E_RNA) where: Base-Base interactions energy: -120.812 where: short stacking energy: -89.436 Base-Backbone interact. energy: -0.034 local terms energy: -99.763203 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -14.563 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -205.902998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.902998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.902998 (E_RNA) where: Base-Base interactions energy: -127.508 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.041 local terms energy: -78.353463 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -172.214080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.214080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.214080 (E_RNA) where: Base-Base interactions energy: -82.124 where: short stacking energy: -68.893 Base-Backbone interact. energy: 0.305 local terms energy: -90.395358 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -11.303 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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -143.621773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.621773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.621773 (E_RNA) where: Base-Base interactions energy: -61.158 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.118 local terms energy: -82.346010 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -11.968 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: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -114.789442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.789442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.789442 (E_RNA) where: Base-Base interactions energy: -49.581 where: short stacking energy: -45.112 Base-Backbone interact. energy: -0.427 local terms energy: -64.781292 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -6.036 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -132.980788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.980788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.980788 (E_RNA) where: Base-Base interactions energy: -62.085 where: short stacking energy: -58.653 Base-Backbone interact. energy: -0.391 local terms energy: -70.505281 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -4.519 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -119.211822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.211822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.211822 (E_RNA) where: Base-Base interactions energy: -52.845 where: short stacking energy: -38.177 Base-Backbone interact. energy: 0.242 local terms energy: -66.609170 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -270.407452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.407452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.407452 (E_RNA) where: Base-Base interactions energy: -161.840 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.142 local terms energy: -108.425306 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -27.644 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -267.440965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.440965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.440965 (E_RNA) where: Base-Base interactions energy: -164.007 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.085 local terms energy: -103.349661 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -223.704834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.704834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.704834 (E_RNA) where: Base-Base interactions energy: -122.268 where: short stacking energy: -96.741 Base-Backbone interact. energy: -2.064 local terms energy: -99.372547 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -225.215747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.215747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.215747 (E_RNA) where: Base-Base interactions energy: -128.307 where: short stacking energy: -83.856 Base-Backbone interact. energy: -1.560 local terms energy: -95.348198 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -16.284 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -205.266959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.266959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.266959 (E_RNA) where: Base-Base interactions energy: -125.434 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.004 local terms energy: -79.828569 where: bonds (distance) C4'-P energy: -9.847 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -20.284 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -157.631303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.631303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.631303 (E_RNA) where: Base-Base interactions energy: -75.931 where: short stacking energy: -74.779 Base-Backbone interact. energy: -1.314 local terms energy: -80.386345 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -12.700 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: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -134.208491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.208491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.208491 (E_RNA) where: Base-Base interactions energy: -70.247 where: short stacking energy: -49.406 Base-Backbone interact. energy: -0.839 local terms energy: -63.122523 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -5.795 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: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -136.182027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.182027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.182027 (E_RNA) where: Base-Base interactions energy: -63.647 where: short stacking energy: -59.656 Base-Backbone interact. energy: 0.186 local terms energy: -72.721431 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -129.435349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.435349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.435349 (E_RNA) where: Base-Base interactions energy: -58.401 where: short stacking energy: -51.612 Base-Backbone interact. energy: -0.173 local terms energy: -70.860642 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -116.825371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.825371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.825371 (E_RNA) where: Base-Base interactions energy: -50.992 where: short stacking energy: -50.992 Base-Backbone interact. energy: -0.211 local terms energy: -65.623051 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -266.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.109587 (E_RNA) where: Base-Base interactions energy: -155.291 where: short stacking energy: -108.895 Base-Backbone interact. energy: -0.101 local terms energy: -110.717439 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -27.719 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -252.086622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.086622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.086622 (E_RNA) where: Base-Base interactions energy: -151.809 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.003 local terms energy: -100.275010 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -24.147 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -233.489244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.489244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.489244 (E_RNA) where: Base-Base interactions energy: -138.224 where: short stacking energy: -84.324 Base-Backbone interact. energy: -2.334 local terms energy: -92.930859 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -16.554 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: 24 Temperature: 1.050000 Total energy: -222.278309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.278309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.278309 (E_RNA) where: Base-Base interactions energy: -121.018 where: short stacking energy: -89.115 Base-Backbone interact. energy: 0.179 local terms energy: -101.439841 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -11.159 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -223.075576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.075576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.075576 (E_RNA) where: Base-Base interactions energy: -131.349 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.027 local terms energy: -91.699003 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -10.221 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: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -166.094028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.094028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.094028 (E_RNA) where: Base-Base interactions energy: -88.778 where: short stacking energy: -88.778 Base-Backbone interact. energy: -0.547 local terms energy: -76.768974 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -132.034715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.034715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.034715 (E_RNA) where: Base-Base interactions energy: -52.446 where: short stacking energy: -48.587 Base-Backbone interact. energy: -0.065 local terms energy: -79.523991 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -131.580376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.580376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.580376 (E_RNA) where: Base-Base interactions energy: -66.903 where: short stacking energy: -56.930 Base-Backbone interact. energy: -0.281 local terms energy: -64.395795 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -124.191971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.191971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.191971 (E_RNA) where: Base-Base interactions energy: -67.513 where: short stacking energy: -47.000 Base-Backbone interact. energy: -0.285 local terms energy: -56.394131 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -2.293 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -126.067432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.067432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.067432 (E_RNA) where: Base-Base interactions energy: -55.889 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.033 local terms energy: -70.145067 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -11.094 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -268.620223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.620223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.620223 (E_RNA) where: Base-Base interactions energy: -159.219 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.035 local terms energy: -109.366053 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -255.831687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.831687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.831687 (E_RNA) where: Base-Base interactions energy: -145.391 where: short stacking energy: -95.902 Base-Backbone interact. energy: -1.920 local terms energy: -108.520742 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -238.936693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.936693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.936693 (E_RNA) where: Base-Base interactions energy: -138.062 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.026 local terms energy: -100.847855 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -208.394190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.394190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.394190 (E_RNA) where: Base-Base interactions energy: -110.907 where: short stacking energy: -76.354 Base-Backbone interact. energy: 0.023 local terms energy: -97.510729 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -210.143912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.143912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.143912 (E_RNA) where: Base-Base interactions energy: -116.019 where: short stacking energy: -81.942 Base-Backbone interact. energy: -0.702 local terms energy: -93.422650 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -161.128950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.128950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.128950 (E_RNA) where: Base-Base interactions energy: -94.451 where: short stacking energy: -57.899 Base-Backbone interact. energy: 0.753 local terms energy: -67.431442 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -167.432281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.432281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.432281 (E_RNA) where: Base-Base interactions energy: -89.934 where: short stacking energy: -56.585 Base-Backbone interact. energy: -1.230 local terms energy: -76.267469 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -140.557338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.557338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.557338 (E_RNA) where: Base-Base interactions energy: -57.751 where: short stacking energy: -54.724 Base-Backbone interact. energy: -0.173 local terms energy: -82.632820 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -117.536082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.536082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.536082 (E_RNA) where: Base-Base interactions energy: -47.448 where: short stacking energy: -41.524 Base-Backbone interact. energy: 1.775 local terms energy: -71.862194 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -3.867 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -113.529496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.529496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.529496 (E_RNA) where: Base-Base interactions energy: -49.475 where: short stacking energy: -37.882 Base-Backbone interact. energy: -0.267 local terms energy: -63.787213 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -0.484 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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -285.207957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.207957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.207957 (E_RNA) where: Base-Base interactions energy: -179.227 where: short stacking energy: -106.581 Base-Backbone interact. energy: 1.034 local terms energy: -107.015224 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -27.473 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -261.658907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.658907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.658907 (E_RNA) where: Base-Base interactions energy: -161.046 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.252 local terms energy: -100.360507 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -237.751010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.751010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.751010 (E_RNA) where: Base-Base interactions energy: -141.855 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.507 local terms energy: -95.389593 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -21.242 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -195.163075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.163075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.163075 (E_RNA) where: Base-Base interactions energy: -107.005 where: short stacking energy: -70.028 Base-Backbone interact. energy: -1.095 local terms energy: -87.062744 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -185.653516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.653516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.653516 (E_RNA) where: Base-Base interactions energy: -103.458 where: short stacking energy: -69.924 Base-Backbone interact. energy: -0.545 local terms energy: -81.650102 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -195.717280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.717280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.717280 (E_RNA) where: Base-Base interactions energy: -121.825 where: short stacking energy: -76.381 Base-Backbone interact. energy: 2.199 local terms energy: -76.091674 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -12.095 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: 26 Temperature: 1.200000 Total energy: -155.364503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.364503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.364503 (E_RNA) where: Base-Base interactions energy: -79.194 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.058 local terms energy: -76.112433 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -134.216341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.216341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.216341 (E_RNA) where: Base-Base interactions energy: -58.273 where: short stacking energy: -57.094 Base-Backbone interact. energy: -0.299 local terms energy: -75.644552 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -10.238 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: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -131.403074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.403074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.403074 (E_RNA) where: Base-Base interactions energy: -55.286 where: short stacking energy: -54.630 Base-Backbone interact. energy: -0.152 local terms energy: -75.965180 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -103.381785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381785 (E_RNA) where: Base-Base interactions energy: -43.975 where: short stacking energy: -38.840 Base-Backbone interact. energy: 0.945 local terms energy: -60.351791 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -3.394 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -284.821183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.821183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.821183 (E_RNA) where: Base-Base interactions energy: -175.103 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.043 local terms energy: -109.674928 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -28.679 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -271.338775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.338775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.338775 (E_RNA) where: Base-Base interactions energy: -163.724 where: short stacking energy: -110.684 Base-Backbone interact. energy: -0.122 local terms energy: -107.492985 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -261.776593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.776593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.776593 (E_RNA) where: Base-Base interactions energy: -163.543 where: short stacking energy: -110.810 Base-Backbone interact. energy: -0.328 local terms energy: -97.906079 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -22.472 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -211.277657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.277657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.277657 (E_RNA) where: Base-Base interactions energy: -125.946 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.725 local terms energy: -84.606858 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -182.467391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.467391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.467391 (E_RNA) where: Base-Base interactions energy: -100.067 where: short stacking energy: -62.381 Base-Backbone interact. energy: -0.343 local terms energy: -82.057966 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -183.994031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.994031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.994031 (E_RNA) where: Base-Base interactions energy: -94.913 where: short stacking energy: -69.601 Base-Backbone interact. energy: -0.463 local terms energy: -88.617890 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -13.673 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: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -165.385845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.385845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.385845 (E_RNA) where: Base-Base interactions energy: -78.651 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.118 local terms energy: -86.616830 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -144.139199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.139199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.139199 (E_RNA) where: Base-Base interactions energy: -78.959 where: short stacking energy: -65.278 Base-Backbone interact. energy: 1.393 local terms energy: -66.573875 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -10.479 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -122.911153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.911153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.911153 (E_RNA) where: Base-Base interactions energy: -44.853 where: short stacking energy: -40.811 Base-Backbone interact. energy: -0.117 local terms energy: -77.941485 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -114.406595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.406595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.406595 (E_RNA) where: Base-Base interactions energy: -50.673 where: short stacking energy: -39.975 Base-Backbone interact. energy: -0.366 local terms energy: -63.367195 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -285.247907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.247907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.247907 (E_RNA) where: Base-Base interactions energy: -176.141 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.836 local terms energy: -108.270593 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -277.989165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.989165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.989165 (E_RNA) where: Base-Base interactions energy: -178.552 where: short stacking energy: -122.049 Base-Backbone interact. energy: -0.167 local terms energy: -99.269963 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -29.677 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -257.080191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.080191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.080191 (E_RNA) where: Base-Base interactions energy: -158.285 where: short stacking energy: -104.486 Base-Backbone interact. energy: -0.420 local terms energy: -98.375530 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -224.257312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.257312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.257312 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.123 local terms energy: -88.100591 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -200.499443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.499443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.499443 (E_RNA) where: Base-Base interactions energy: -118.272 where: short stacking energy: -79.355 Base-Backbone interact. energy: 0.216 local terms energy: -82.442841 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -12.776 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -205.886966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.886966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.886966 (E_RNA) where: Base-Base interactions energy: -114.686 where: short stacking energy: -74.029 Base-Backbone interact. energy: -0.083 local terms energy: -91.117210 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -143.863982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.863982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.863982 (E_RNA) where: Base-Base interactions energy: -70.415 where: short stacking energy: -60.691 Base-Backbone interact. energy: 5.152 local terms energy: -78.601683 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -162.949836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.949836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.949836 (E_RNA) where: Base-Base interactions energy: -88.271 where: short stacking energy: -58.795 Base-Backbone interact. energy: -0.134 local terms energy: -74.545261 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -125.475772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.475772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.475772 (E_RNA) where: Base-Base interactions energy: -50.796 where: short stacking energy: -50.796 Base-Backbone interact. energy: 0.016 local terms energy: -74.695642 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -10.616 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -108.893388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.893388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.893388 (E_RNA) where: Base-Base interactions energy: -40.770 where: short stacking energy: -39.548 Base-Backbone interact. energy: -0.750 local terms energy: -67.373417 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -295.011538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.011538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.011538 (E_RNA) where: Base-Base interactions energy: -183.235 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.025 local terms energy: -111.751119 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -263.317142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.317142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.317142 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -92.224 Base-Backbone interact. energy: -0.385 local terms energy: -111.173321 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -257.117638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.117638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.117638 (E_RNA) where: Base-Base interactions energy: -158.757 where: short stacking energy: -106.969 Base-Backbone interact. energy: -0.966 local terms energy: -97.394688 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -24.233 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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -223.700672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.700672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.700672 (E_RNA) where: Base-Base interactions energy: -140.861 where: short stacking energy: -94.574 Base-Backbone interact. energy: -0.084 local terms energy: -82.756022 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -213.170742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.170742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.170742 (E_RNA) where: Base-Base interactions energy: -112.733 where: short stacking energy: -83.372 Base-Backbone interact. energy: -0.243 local terms energy: -100.195091 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -197.659215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.659215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.659215 (E_RNA) where: Base-Base interactions energy: -111.128 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.782 local terms energy: -85.748556 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -18.007 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -134.568447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.568447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.568447 (E_RNA) where: Base-Base interactions energy: -54.635 where: short stacking energy: -45.974 Base-Backbone interact. energy: 1.410 local terms energy: -81.343168 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -6.461 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -139.136991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.136991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.136991 (E_RNA) where: Base-Base interactions energy: -66.492 where: short stacking energy: -65.986 Base-Backbone interact. energy: -0.270 local terms energy: -72.374361 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -8.352 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -127.897973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.897973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.897973 (E_RNA) where: Base-Base interactions energy: -53.518 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.021 local terms energy: -74.359167 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -127.769547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.769547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.769547 (E_RNA) where: Base-Base interactions energy: -58.583 where: short stacking energy: -52.692 Base-Backbone interact. energy: -0.795 local terms energy: -68.391998 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -293.316623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.316623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.316623 (E_RNA) where: Base-Base interactions energy: -179.166 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.207 local terms energy: -113.943656 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -249.987646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.987646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.987646 (E_RNA) where: Base-Base interactions energy: -145.763 where: short stacking energy: -105.691 Base-Backbone interact. energy: 1.167 local terms energy: -105.391955 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -249.230574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.230574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.230574 (E_RNA) where: Base-Base interactions energy: -156.109 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.199 local terms energy: -92.922038 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -228.567706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.567706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.567706 (E_RNA) where: Base-Base interactions energy: -140.609 where: short stacking energy: -93.201 Base-Backbone interact. energy: 0.209 local terms energy: -88.166868 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -17.227 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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -212.995954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.995954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.995954 (E_RNA) where: Base-Base interactions energy: -118.731 where: short stacking energy: -87.028 Base-Backbone interact. energy: -0.771 local terms energy: -93.494110 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -197.106075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.106075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.106075 (E_RNA) where: Base-Base interactions energy: -109.440 where: short stacking energy: -73.893 Base-Backbone interact. energy: 0.372 local terms energy: -88.038106 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -9.816 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: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -152.883919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.883919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.883919 (E_RNA) where: Base-Base interactions energy: -61.345 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.221 local terms energy: -91.318157 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.744 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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -126.901783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.901783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.901783 (E_RNA) where: Base-Base interactions energy: -53.016 where: short stacking energy: -53.016 Base-Backbone interact. energy: -0.137 local terms energy: -73.748852 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -12.369 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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -126.223015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.223015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.223015 (E_RNA) where: Base-Base interactions energy: -60.858 where: short stacking energy: -57.138 Base-Backbone interact. energy: -1.191 local terms energy: -64.173921 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -5.959 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -121.246613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.246613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.246613 (E_RNA) where: Base-Base interactions energy: -49.858 where: short stacking energy: -48.036 Base-Backbone interact. energy: -0.171 local terms energy: -71.217224 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -287.540193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.540193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.540193 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -118.106 Base-Backbone interact. energy: -0.002 local terms energy: -106.070671 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -256.689071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.689071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.689071 (E_RNA) where: Base-Base interactions energy: -151.227 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.133 local terms energy: -105.329140 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -26.399 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -217.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.041887 (E_RNA) where: Base-Base interactions energy: -121.224 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.344 local terms energy: -95.473303 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -211.046508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.046508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.046508 (E_RNA) where: Base-Base interactions energy: -122.630 where: short stacking energy: -94.840 Base-Backbone interact. energy: -0.627 local terms energy: -87.789505 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -20.711 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -200.270919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.270919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.270919 (E_RNA) where: Base-Base interactions energy: -111.179 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.806 local terms energy: -88.285634 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -198.180061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.180061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.180061 (E_RNA) where: Base-Base interactions energy: -113.667 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.105 local terms energy: -84.407972 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -18.374 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: 31 Temperature: 1.200000 Total energy: -146.665995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.665995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.665995 (E_RNA) where: Base-Base interactions energy: -70.431 where: short stacking energy: -70.431 Base-Backbone interact. energy: -0.410 local terms energy: -75.825196 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -136.997910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.997910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.997910 (E_RNA) where: Base-Base interactions energy: -64.511 where: short stacking energy: -64.322 Base-Backbone interact. energy: -0.176 local terms energy: -72.311609 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -8.820 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -123.030673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.030673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.030673 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.199 local terms energy: -83.453186 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -111.359837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.359837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.359837 (E_RNA) where: Base-Base interactions energy: -39.300 where: short stacking energy: -37.157 Base-Backbone interact. energy: -0.556 local terms energy: -71.504469 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -294.864598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.864598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.864598 (E_RNA) where: Base-Base interactions energy: -186.377 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.003 local terms energy: -108.484501 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -259.556858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.556858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.556858 (E_RNA) where: Base-Base interactions energy: -150.540 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.006 local terms energy: -109.011449 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -26.351 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -228.489220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.489220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.489220 (E_RNA) where: Base-Base interactions energy: -126.310 where: short stacking energy: -87.652 Base-Backbone interact. energy: -1.022 local terms energy: -101.157820 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -19.687 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: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -225.906687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.906687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.906687 (E_RNA) where: Base-Base interactions energy: -144.477 where: short stacking energy: -92.871 Base-Backbone interact. energy: -0.201 local terms energy: -81.228591 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -13.668 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -207.493669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.493669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.493669 (E_RNA) where: Base-Base interactions energy: -122.445 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.541 local terms energy: -84.507609 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -176.354579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.354579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.354579 (E_RNA) where: Base-Base interactions energy: -97.366 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.191 local terms energy: -78.797014 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -162.773277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.773277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.773277 (E_RNA) where: Base-Base interactions energy: -83.202 where: short stacking energy: -57.880 Base-Backbone interact. energy: -0.075 local terms energy: -79.496629 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -9.479 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: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -126.088400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.088400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.088400 (E_RNA) where: Base-Base interactions energy: -65.505 where: short stacking energy: -51.941 Base-Backbone interact. energy: -1.165 local terms energy: -59.419122 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -132.031035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.031035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.031035 (E_RNA) where: Base-Base interactions energy: -54.820 where: short stacking energy: -50.372 Base-Backbone interact. energy: -0.086 local terms energy: -77.124970 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -102.835917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.835917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.835917 (E_RNA) where: Base-Base interactions energy: -36.440 where: short stacking energy: -36.440 Base-Backbone interact. energy: -0.236 local terms energy: -66.160652 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -302.913306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.913306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.913306 (E_RNA) where: Base-Base interactions energy: -193.793 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.028 local terms energy: -109.093090 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -234.947016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.947016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.947016 (E_RNA) where: Base-Base interactions energy: -130.667 where: short stacking energy: -102.035 Base-Backbone interact. energy: -2.126 local terms energy: -102.153829 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -23.937 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -241.166867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.166867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.166867 (E_RNA) where: Base-Base interactions energy: -139.807 where: short stacking energy: -102.491 Base-Backbone interact. energy: 0.033 local terms energy: -101.392672 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -20.167 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -224.540791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.540791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.540791 (E_RNA) where: Base-Base interactions energy: -124.184 where: short stacking energy: -95.241 Base-Backbone interact. energy: -0.009 local terms energy: -100.347283 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -206.082100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.082100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.082100 (E_RNA) where: Base-Base interactions energy: -121.570 where: short stacking energy: -74.551 Base-Backbone interact. energy: -0.820 local terms energy: -83.692539 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -165.622540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.622540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.622540 (E_RNA) where: Base-Base interactions energy: -91.732 where: short stacking energy: -69.312 Base-Backbone interact. energy: -0.137 local terms energy: -73.753498 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -10.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -138.006251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.006251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.006251 (E_RNA) where: Base-Base interactions energy: -58.410 where: short stacking energy: -57.009 Base-Backbone interact. energy: -0.186 local terms energy: -79.411214 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -142.868397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.868397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.868397 (E_RNA) where: Base-Base interactions energy: -71.883 where: short stacking energy: -56.930 Base-Backbone interact. energy: -0.312 local terms energy: -70.673082 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -11.187 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: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -119.845161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.845161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.845161 (E_RNA) where: Base-Base interactions energy: -48.160 where: short stacking energy: -45.004 Base-Backbone interact. energy: -0.565 local terms energy: -71.119700 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -7.078 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: 33 Temperature: 1.350000 Total energy: -128.792406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.792406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.792406 (E_RNA) where: Base-Base interactions energy: -54.240 where: short stacking energy: -54.129 Base-Backbone interact. energy: -0.062 local terms energy: -74.490411 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -293.148694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.148694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.148694 (E_RNA) where: Base-Base interactions energy: -188.717 where: short stacking energy: -116.412 Base-Backbone interact. energy: -0.064 local terms energy: -104.367648 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -224.927332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.927332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927332 (E_RNA) where: Base-Base interactions energy: -130.453 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.006 local terms energy: -94.467956 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -21.491 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -223.134516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.134516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.134516 (E_RNA) where: Base-Base interactions energy: -128.699 where: short stacking energy: -97.841 Base-Backbone interact. energy: -0.020 local terms energy: -94.415799 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -198.280659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.280659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.280659 (E_RNA) where: Base-Base interactions energy: -117.507 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.015 local terms energy: -80.759008 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -210.344445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.344445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.344445 (E_RNA) where: Base-Base interactions energy: -118.987 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.088 local terms energy: -91.270257 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -194.781903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.781903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.781903 (E_RNA) where: Base-Base interactions energy: -120.016 where: short stacking energy: -86.098 Base-Backbone interact. energy: -0.184 local terms energy: -74.582039 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -146.087892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.087892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.087892 (E_RNA) where: Base-Base interactions energy: -63.900 where: short stacking energy: -58.241 Base-Backbone interact. energy: -0.323 local terms energy: -81.865293 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -8.915 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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -126.764244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.764244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.764244 (E_RNA) where: Base-Base interactions energy: -52.207 where: short stacking energy: -47.731 Base-Backbone interact. energy: -0.472 local terms energy: -74.085230 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -5.955 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -130.036687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.036687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.036687 (E_RNA) where: Base-Base interactions energy: -59.233 where: short stacking energy: -48.503 Base-Backbone interact. energy: -0.550 local terms energy: -70.253956 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -120.358469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.358469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.358469 (E_RNA) where: Base-Base interactions energy: -57.087 where: short stacking energy: -52.907 Base-Backbone interact. energy: -0.209 local terms energy: -63.061967 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -306.401413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.401413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.401413 (E_RNA) where: Base-Base interactions energy: -192.065 where: short stacking energy: -120.407 Base-Backbone interact. energy: -0.001 local terms energy: -114.335706 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -227.345527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.345527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.345527 (E_RNA) where: Base-Base interactions energy: -128.170 where: short stacking energy: -101.379 Base-Backbone interact. energy: -0.113 local terms energy: -99.062562 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -219.739115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.739115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.739115 (E_RNA) where: Base-Base interactions energy: -132.435 where: short stacking energy: -96.594 Base-Backbone interact. energy: 0.060 local terms energy: -87.364131 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -217.615347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.615347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.615347 (E_RNA) where: Base-Base interactions energy: -128.039 where: short stacking energy: -91.116 Base-Backbone interact. energy: 2.677 local terms energy: -92.252467 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -18.907 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -205.817558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.817558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.817558 (E_RNA) where: Base-Base interactions energy: -114.371 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.105 local terms energy: -91.341676 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -195.764298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.764298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.764298 (E_RNA) where: Base-Base interactions energy: -110.874 where: short stacking energy: -76.455 Base-Backbone interact. energy: -0.363 local terms energy: -84.527362 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -19.891 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -140.470130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.470130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.470130 (E_RNA) where: Base-Base interactions energy: -65.226 where: short stacking energy: -63.091 Base-Backbone interact. energy: -1.250 local terms energy: -73.993848 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -142.766885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.766885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.766885 (E_RNA) where: Base-Base interactions energy: -68.311 where: short stacking energy: -54.615 Base-Backbone interact. energy: -0.198 local terms energy: -74.257406 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -9.152 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: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -135.610241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.610241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.610241 (E_RNA) where: Base-Base interactions energy: -55.135 where: short stacking energy: -54.694 Base-Backbone interact. energy: 0.409 local terms energy: -80.884290 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -125.397892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.397892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.397892 (E_RNA) where: Base-Base interactions energy: -57.508 where: short stacking energy: -52.296 Base-Backbone interact. energy: 0.148 local terms energy: -68.037765 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -12.555 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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -294.252995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.252995 (E_RNA) where: Base-Base interactions energy: -188.833 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.002 local terms energy: -105.418221 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -30.052 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: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -236.095819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.095819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.095819 (E_RNA) where: Base-Base interactions energy: -138.465 where: short stacking energy: -96.789 Base-Backbone interact. energy: -0.607 local terms energy: -97.023153 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -226.357551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.357551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.357551 (E_RNA) where: Base-Base interactions energy: -130.216 where: short stacking energy: -98.045 Base-Backbone interact. energy: -0.087 local terms energy: -96.053743 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -18.208 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -205.808285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.808285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.808285 (E_RNA) where: Base-Base interactions energy: -113.713 where: short stacking energy: -73.660 Base-Backbone interact. energy: 0.117 local terms energy: -92.211952 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -202.234520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.234520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.234520 (E_RNA) where: Base-Base interactions energy: -118.969 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.108 local terms energy: -83.158124 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -215.963911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.963911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.963911 (E_RNA) where: Base-Base interactions energy: -145.258 where: short stacking energy: -96.136 Base-Backbone interact. energy: -0.618 local terms energy: -70.087292 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -17.870 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: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -125.518716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.518716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.518716 (E_RNA) where: Base-Base interactions energy: -62.876 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.441 local terms energy: -62.202261 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -129.090500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.090500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.090500 (E_RNA) where: Base-Base interactions energy: -63.809 where: short stacking energy: -39.808 Base-Backbone interact. energy: 0.559 local terms energy: -65.841141 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -3.765 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -121.080684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.080684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.080684 (E_RNA) where: Base-Base interactions energy: -56.300 where: short stacking energy: -53.110 Base-Backbone interact. energy: -0.265 local terms energy: -64.515571 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -5.781 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: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -113.715835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.715835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.715835 (E_RNA) where: Base-Base interactions energy: -51.215 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.169 local terms energy: -62.331829 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -298.466233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.466233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.466233 (E_RNA) where: Base-Base interactions energy: -185.586 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.809 local terms energy: -112.071167 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -241.049285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.049285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.049285 (E_RNA) where: Base-Base interactions energy: -134.933 where: short stacking energy: -102.577 Base-Backbone interact. energy: 0.218 local terms energy: -106.334493 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -24.821 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: 37 Temperature: 1.000000 Total energy: -231.669051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.669051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.669051 (E_RNA) where: Base-Base interactions energy: -126.553 where: short stacking energy: -96.897 Base-Backbone interact. energy: -0.024 local terms energy: -105.092671 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -225.634153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.634153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.634153 (E_RNA) where: Base-Base interactions energy: -132.019 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.103 local terms energy: -93.512045 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -193.774112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.774112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.774112 (E_RNA) where: Base-Base interactions energy: -114.924 where: short stacking energy: -80.885 Base-Backbone interact. energy: 1.049 local terms energy: -79.899296 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -17.018 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -176.473650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.473650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.473650 (E_RNA) where: Base-Base interactions energy: -103.928 where: short stacking energy: -82.028 Base-Backbone interact. energy: -0.408 local terms energy: -72.137922 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -135.961900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.961900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.961900 (E_RNA) where: Base-Base interactions energy: -59.460 where: short stacking energy: -56.222 Base-Backbone interact. energy: 1.117 local terms energy: -77.618892 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -152.776274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.776274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.776274 (E_RNA) where: Base-Base interactions energy: -60.554 where: short stacking energy: -60.554 Base-Backbone interact. energy: -0.138 local terms energy: -92.084523 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -12.872 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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -129.724480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.724480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.724480 (E_RNA) where: Base-Base interactions energy: -61.299 where: short stacking energy: -46.635 Base-Backbone interact. energy: -0.463 local terms energy: -67.962756 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -116.247438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.247438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.247438 (E_RNA) where: Base-Base interactions energy: -55.722 where: short stacking energy: -51.507 Base-Backbone interact. energy: -1.070 local terms energy: -59.454749 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -293.912320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.912320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.912320 (E_RNA) where: Base-Base interactions energy: -191.854 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.169 local terms energy: -101.888521 where: bonds (distance) C4'-P energy: -8.970 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -228.895506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.895506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.895506 (E_RNA) where: Base-Base interactions energy: -125.670 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.723 local terms energy: -102.502200 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -215.486851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.486851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.486851 (E_RNA) where: Base-Base interactions energy: -125.443 where: short stacking energy: -92.096 Base-Backbone interact. energy: -0.945 local terms energy: -89.098530 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -252.658679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.658679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.658679 (E_RNA) where: Base-Base interactions energy: -154.974 where: short stacking energy: -107.379 Base-Backbone interact. energy: 0.412 local terms energy: -98.097037 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -190.250044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.250044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.250044 (E_RNA) where: Base-Base interactions energy: -104.113 where: short stacking energy: -77.080 Base-Backbone interact. energy: -0.226 local terms energy: -85.910442 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -203.167509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.167509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.167509 (E_RNA) where: Base-Base interactions energy: -118.222 where: short stacking energy: -82.244 Base-Backbone interact. energy: -1.234 local terms energy: -83.711815 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -148.022780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.022780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.022780 (E_RNA) where: Base-Base interactions energy: -61.119 where: short stacking energy: -56.884 Base-Backbone interact. energy: -0.213 local terms energy: -86.691514 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -10.572 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -142.588261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.588261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.588261 (E_RNA) where: Base-Base interactions energy: -63.313 where: short stacking energy: -59.376 Base-Backbone interact. energy: -1.273 local terms energy: -78.002793 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -138.917165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.917165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.917165 (E_RNA) where: Base-Base interactions energy: -64.555 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.519 local terms energy: -73.843756 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -112.335956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.335956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.335956 (E_RNA) where: Base-Base interactions energy: -49.077 where: short stacking energy: -36.609 Base-Backbone interact. energy: -2.268 local terms energy: -60.990749 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: 0.425 tors. eta vs tors. theta energy: -0.951 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -286.262042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.262042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.262042 (E_RNA) where: Base-Base interactions energy: -168.051 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.368 local terms energy: -117.842630 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -32.723 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -247.299578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.299578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.299578 (E_RNA) where: Base-Base interactions energy: -150.184 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.684 local terms energy: -96.430976 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -23.810 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: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -230.869323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.869323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.869323 (E_RNA) where: Base-Base interactions energy: -122.843 where: short stacking energy: -87.323 Base-Backbone interact. energy: -0.160 local terms energy: -107.866909 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -21.105 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: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -248.432353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.432353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.432353 (E_RNA) where: Base-Base interactions energy: -152.096 where: short stacking energy: -101.671 Base-Backbone interact. energy: -0.002 local terms energy: -96.333907 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -22.919 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -186.895480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.895480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.895480 (E_RNA) where: Base-Base interactions energy: -98.630 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.575 local terms energy: -87.691004 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -159.752396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.752396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.752396 (E_RNA) where: Base-Base interactions energy: -74.161 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.002 local terms energy: -85.590224 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -190.583991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.583991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.583991 (E_RNA) where: Base-Base interactions energy: -111.053 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.160 local terms energy: -79.371068 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -128.627210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.627210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.627210 (E_RNA) where: Base-Base interactions energy: -61.587 where: short stacking energy: -51.728 Base-Backbone interact. energy: -0.660 local terms energy: -66.380487 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -8.060 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -110.018152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.018152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.018152 (E_RNA) where: Base-Base interactions energy: -48.634 where: short stacking energy: -45.874 Base-Backbone interact. energy: 1.480 local terms energy: -62.865060 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -112.983469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.983469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.983469 (E_RNA) where: Base-Base interactions energy: -37.009 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.137 local terms energy: -75.838208 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -6.483 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -293.795735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.795735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.795735 (E_RNA) where: Base-Base interactions energy: -183.383 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.046 local terms energy: -110.366500 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -240.924564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.924564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.924564 (E_RNA) where: Base-Base interactions energy: -136.363 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.472 local terms energy: -104.090440 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -246.809058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.809058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.809058 (E_RNA) where: Base-Base interactions energy: -150.630 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.495 local terms energy: -95.683101 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -204.387681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.387681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.387681 (E_RNA) where: Base-Base interactions energy: -115.990 where: short stacking energy: -75.231 Base-Backbone interact. energy: -0.099 local terms energy: -88.298659 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -16.286 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: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -176.957693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.957693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.957693 (E_RNA) where: Base-Base interactions energy: -88.737 where: short stacking energy: -77.389 Base-Backbone interact. energy: -0.023 local terms energy: -88.197985 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -179.900836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.900836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.900836 (E_RNA) where: Base-Base interactions energy: -106.822 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.011 local terms energy: -73.067433 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -173.610442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.610442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.610442 (E_RNA) where: Base-Base interactions energy: -95.078 where: short stacking energy: -71.860 Base-Backbone interact. energy: -0.681 local terms energy: -77.852080 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -13.382 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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -128.975370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.975370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.975370 (E_RNA) where: Base-Base interactions energy: -59.193 where: short stacking energy: -55.167 Base-Backbone interact. energy: -0.413 local terms energy: -69.369268 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -124.727274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727274 (E_RNA) where: Base-Base interactions energy: -56.173 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.283 local terms energy: -68.271679 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -111.377954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.377954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.377954 (E_RNA) where: Base-Base interactions energy: -41.021 where: short stacking energy: -34.308 Base-Backbone interact. energy: -0.185 local terms energy: -70.171820 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -302.255529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.255529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.255529 (E_RNA) where: Base-Base interactions energy: -184.775 where: short stacking energy: -123.202 Base-Backbone interact. energy: -0.060 local terms energy: -117.420741 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -241.372580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.372580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.372580 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.793 local terms energy: -94.718294 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -28.246 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -237.335094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.335094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.335094 (E_RNA) where: Base-Base interactions energy: -136.400 where: short stacking energy: -107.600 Base-Backbone interact. energy: -0.177 local terms energy: -100.757926 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -208.235068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.235068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.235068 (E_RNA) where: Base-Base interactions energy: -123.361 where: short stacking energy: -79.200 Base-Backbone interact. energy: -0.297 local terms energy: -84.576924 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -162.319371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.319371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.319371 (E_RNA) where: Base-Base interactions energy: -72.206 where: short stacking energy: -65.535 Base-Backbone interact. energy: 1.166 local terms energy: -91.279069 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -13.575 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -183.337730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.337730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.337730 (E_RNA) where: Base-Base interactions energy: -101.239 where: short stacking energy: -67.195 Base-Backbone interact. energy: 0.260 local terms energy: -82.358870 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -189.985174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.985174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.985174 (E_RNA) where: Base-Base interactions energy: -113.951 where: short stacking energy: -80.924 Base-Backbone interact. energy: -0.091 local terms energy: -75.942685 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -7.229 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -131.309695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.309695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.309695 (E_RNA) where: Base-Base interactions energy: -63.761 where: short stacking energy: -57.646 Base-Backbone interact. energy: 0.066 local terms energy: -67.615255 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -119.685814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.685814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.685814 (E_RNA) where: Base-Base interactions energy: -60.696 where: short stacking energy: -39.368 Base-Backbone interact. energy: -0.561 local terms energy: -58.428847 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -1.255 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -117.991295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.991295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.991295 (E_RNA) where: Base-Base interactions energy: -53.435 where: short stacking energy: -53.435 Base-Backbone interact. energy: -0.169 local terms energy: -64.387002 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -288.960245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.960245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.960245 (E_RNA) where: Base-Base interactions energy: -180.108 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.388 local terms energy: -108.464298 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -31.233 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -247.983569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.983569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.983569 (E_RNA) where: Base-Base interactions energy: -146.191 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.069 local terms energy: -101.723448 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -227.758742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.758742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.758742 (E_RNA) where: Base-Base interactions energy: -136.384 where: short stacking energy: -100.505 Base-Backbone interact. energy: -0.041 local terms energy: -91.333952 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -23.375 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -223.350319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.350319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.350319 (E_RNA) where: Base-Base interactions energy: -132.378 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.132 local terms energy: -90.840668 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -22.935 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -212.710441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.710441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.710441 (E_RNA) where: Base-Base interactions energy: -127.486 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.104 local terms energy: -85.119862 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -14.127 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -165.546494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.546494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.546494 (E_RNA) where: Base-Base interactions energy: -84.454 where: short stacking energy: -82.280 Base-Backbone interact. energy: 1.579 local terms energy: -82.671091 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -9.422 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: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -166.468600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.468600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.468600 (E_RNA) where: Base-Base interactions energy: -96.060 where: short stacking energy: -63.990 Base-Backbone interact. energy: 0.569 local terms energy: -70.978014 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -120.358261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.358261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.358261 (E_RNA) where: Base-Base interactions energy: -56.423 where: short stacking energy: -56.423 Base-Backbone interact. energy: -0.170 local terms energy: -63.764436 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -135.523370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.523370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.523370 (E_RNA) where: Base-Base interactions energy: -63.031 where: short stacking energy: -57.480 Base-Backbone interact. energy: 0.505 local terms energy: -72.996985 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -9.021 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: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -109.754761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.754761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.754761 (E_RNA) where: Base-Base interactions energy: -43.581 where: short stacking energy: -43.581 Base-Backbone interact. energy: -0.035 local terms energy: -66.138924 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -285.363601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.363601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.363601 (E_RNA) where: Base-Base interactions energy: -181.968 where: short stacking energy: -110.885 Base-Backbone interact. energy: 0.422 local terms energy: -103.817009 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -28.643 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: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -256.564934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.564934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.564934 (E_RNA) where: Base-Base interactions energy: -150.057 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.654 local terms energy: -105.854061 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -219.433274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.433274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.433274 (E_RNA) where: Base-Base interactions energy: -118.859 where: short stacking energy: -85.209 Base-Backbone interact. energy: -0.080 local terms energy: -100.494304 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -231.906262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.906262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.906262 (E_RNA) where: Base-Base interactions energy: -131.067 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.249 local terms energy: -100.590630 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -193.634944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.634944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.634944 (E_RNA) where: Base-Base interactions energy: -112.070 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.265 local terms energy: -81.300758 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -12.950 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -186.417605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.417605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.417605 (E_RNA) where: Base-Base interactions energy: -105.120 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.075 local terms energy: -81.222872 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -11.431 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: 43 Temperature: 1.200000 Total energy: -131.817634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.817634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.817634 (E_RNA) where: Base-Base interactions energy: -62.726 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.628 local terms energy: -68.463527 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -2.709 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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -139.365756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.365756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.365756 (E_RNA) where: Base-Base interactions energy: -64.286 where: short stacking energy: -56.053 Base-Backbone interact. energy: -1.128 local terms energy: -73.952283 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -15.714 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -132.366056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.366056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.366056 (E_RNA) where: Base-Base interactions energy: -55.903 where: short stacking energy: -40.585 Base-Backbone interact. energy: -0.622 local terms energy: -75.841180 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -112.015838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.015838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.015838 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -46.964 Base-Backbone interact. energy: -0.244 local terms energy: -61.230154 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -290.045923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.045923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.045923 (E_RNA) where: Base-Base interactions energy: -182.148 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.517 local terms energy: -107.381188 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -245.618408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.618408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.618408 (E_RNA) where: Base-Base interactions energy: -148.022 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.260 local terms energy: -97.336236 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -233.461556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.461556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461556 (E_RNA) where: Base-Base interactions energy: -134.840 where: short stacking energy: -85.842 Base-Backbone interact. energy: -0.373 local terms energy: -98.249271 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -210.596622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.596622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.596622 (E_RNA) where: Base-Base interactions energy: -118.723 where: short stacking energy: -85.533 Base-Backbone interact. energy: -0.251 local terms energy: -91.622940 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -20.192 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -204.319638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.319638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.319638 (E_RNA) where: Base-Base interactions energy: -114.436 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.006 local terms energy: -89.877703 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -207.297462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.297462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.297462 (E_RNA) where: Base-Base interactions energy: -116.029 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.079 local terms energy: -91.189676 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -156.796406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.796406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.796406 (E_RNA) where: Base-Base interactions energy: -74.013 where: short stacking energy: -63.583 Base-Backbone interact. energy: -0.062 local terms energy: -82.721000 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -14.275 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -128.860775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.860775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.860775 (E_RNA) where: Base-Base interactions energy: -57.346 where: short stacking energy: -54.526 Base-Backbone interact. energy: -0.532 local terms energy: -70.982451 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -5.822 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: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -139.223756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.223756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.223756 (E_RNA) where: Base-Base interactions energy: -57.068 where: short stacking energy: -57.068 Base-Backbone interact. energy: 1.027 local terms energy: -83.182586 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -109.008296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.008296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.008296 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -42.085 Base-Backbone interact. energy: 2.672 local terms energy: -69.594806 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -295.922719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.922719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.922719 (E_RNA) where: Base-Base interactions energy: -186.125 where: short stacking energy: -115.640 Base-Backbone interact. energy: 0.003 local terms energy: -109.800558 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -31.636 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -248.400666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.400666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.400666 (E_RNA) where: Base-Base interactions energy: -141.916 where: short stacking energy: -111.958 Base-Backbone interact. energy: 0.722 local terms energy: -107.206780 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -24.222 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -234.338572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.338572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.338572 (E_RNA) where: Base-Base interactions energy: -137.122 where: short stacking energy: -87.585 Base-Backbone interact. energy: -1.778 local terms energy: -95.438868 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -17.695 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -205.023396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.023396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.023396 (E_RNA) where: Base-Base interactions energy: -109.890 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.167 local terms energy: -94.966146 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -201.104590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.104590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.104590 (E_RNA) where: Base-Base interactions energy: -115.907 where: short stacking energy: -84.568 Base-Backbone interact. energy: -0.001 local terms energy: -85.196913 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -13.554 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -189.602948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.602948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.602948 (E_RNA) where: Base-Base interactions energy: -104.498 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.655 local terms energy: -84.449599 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -16.228 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -139.492547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.492547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.492547 (E_RNA) where: Base-Base interactions energy: -70.049 where: short stacking energy: -62.236 Base-Backbone interact. energy: -0.376 local terms energy: -69.067747 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -154.968585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.968585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.968585 (E_RNA) where: Base-Base interactions energy: -79.079 where: short stacking energy: -56.852 Base-Backbone interact. energy: -0.344 local terms energy: -75.545806 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -128.183110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.183110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.183110 (E_RNA) where: Base-Base interactions energy: -58.973 where: short stacking energy: -49.920 Base-Backbone interact. energy: 1.335 local terms energy: -70.544923 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -5.686 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -135.537193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.537193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.537193 (E_RNA) where: Base-Base interactions energy: -65.560 where: short stacking energy: -47.026 Base-Backbone interact. energy: 1.785 local terms energy: -71.762366 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -6.652 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: 46 Temperature: 0.900000 Total energy: -294.708142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.708142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.708142 (E_RNA) where: Base-Base interactions energy: -189.198 where: short stacking energy: -118.292 Base-Backbone interact. energy: -0.425 local terms energy: -105.085668 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -247.498817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.498817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.498817 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -101.089 Base-Backbone interact. energy: -0.132 local terms energy: -103.960404 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -23.420 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -217.584863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.584863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.584863 (E_RNA) where: Base-Base interactions energy: -130.324 where: short stacking energy: -89.488 Base-Backbone interact. energy: -0.116 local terms energy: -87.145482 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -17.647 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -226.111419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.111419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.111419 (E_RNA) where: Base-Base interactions energy: -127.559 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.632 local terms energy: -97.920094 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -21.823 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -195.175814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.175814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.175814 (E_RNA) where: Base-Base interactions energy: -102.344 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.493 local terms energy: -92.338941 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -184.062362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.062362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.062362 (E_RNA) where: Base-Base interactions energy: -93.725 where: short stacking energy: -66.768 Base-Backbone interact. energy: -0.145 local terms energy: -90.192306 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -15.071 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: 46 Temperature: 1.200000 Total energy: -141.236144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.236144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.236144 (E_RNA) where: Base-Base interactions energy: -60.321 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.335 local terms energy: -80.579900 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -123.855259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.855259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.855259 (E_RNA) where: Base-Base interactions energy: -55.405 where: short stacking energy: -48.688 Base-Backbone interact. energy: -0.217 local terms energy: -68.232391 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -123.623058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.623058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.623058 (E_RNA) where: Base-Base interactions energy: -50.423 where: short stacking energy: -43.449 Base-Backbone interact. energy: -0.779 local terms energy: -72.420414 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -16.667 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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -110.960064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.960064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.960064 (E_RNA) where: Base-Base interactions energy: -54.145 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.552 local terms energy: -56.262608 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -5.666 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -284.491635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.491635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.491635 (E_RNA) where: Base-Base interactions energy: -174.035 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.016 local terms energy: -110.440376 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -26.120 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -229.738299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.738299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.738299 (E_RNA) where: Base-Base interactions energy: -129.519 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.173 local terms energy: -100.046113 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -231.330114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.330114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.330114 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -94.290 Base-Backbone interact. energy: 1.629 local terms energy: -96.401586 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -19.963 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: 47 Temperature: 1.050000 Total energy: -223.109291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.109291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.109291 (E_RNA) where: Base-Base interactions energy: -117.211 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.168 local terms energy: -105.730819 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -18.481 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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -201.560092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.560092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.560092 (E_RNA) where: Base-Base interactions energy: -110.530 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.020 local terms energy: -91.010904 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -142.162265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.162265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.162265 (E_RNA) where: Base-Base interactions energy: -71.235 where: short stacking energy: -67.270 Base-Backbone interact. energy: -0.305 local terms energy: -70.621977 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -188.651468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.651468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.651468 (E_RNA) where: Base-Base interactions energy: -116.534 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.194 local terms energy: -71.923376 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -125.856580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.856580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.856580 (E_RNA) where: Base-Base interactions energy: -60.198 where: short stacking energy: -59.102 Base-Backbone interact. energy: 0.902 local terms energy: -66.560348 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -111.883318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.883318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.883318 (E_RNA) where: Base-Base interactions energy: -48.871 where: short stacking energy: -44.269 Base-Backbone interact. energy: -0.148 local terms energy: -62.864514 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -118.118945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.118945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.118945 (E_RNA) where: Base-Base interactions energy: -51.793 where: short stacking energy: -50.948 Base-Backbone interact. energy: -0.594 local terms energy: -65.732003 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -287.751662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.751662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.751662 (E_RNA) where: Base-Base interactions energy: -182.533 where: short stacking energy: -104.856 Base-Backbone interact. energy: -0.564 local terms energy: -104.654929 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -28.581 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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -206.322037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.322037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.322037 (E_RNA) where: Base-Base interactions energy: -125.817 where: short stacking energy: -83.374 Base-Backbone interact. energy: 0.138 local terms energy: -80.643025 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -10.862 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -15.539 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -216.248070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.248070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.248070 (E_RNA) where: Base-Base interactions energy: -124.590 where: short stacking energy: -89.996 Base-Backbone interact. energy: -0.003 local terms energy: -91.654930 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -18.360 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -212.840100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.840100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.840100 (E_RNA) where: Base-Base interactions energy: -116.474 where: short stacking energy: -90.211 Base-Backbone interact. energy: 0.002 local terms energy: -96.368483 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -219.921067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.921067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.921067 (E_RNA) where: Base-Base interactions energy: -135.995 where: short stacking energy: -89.071 Base-Backbone interact. energy: 1.937 local terms energy: -85.862763 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -148.954806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.954806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.954806 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -61.407 Base-Backbone interact. energy: -1.085 local terms energy: -72.929303 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -7.977 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -142.235159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.235159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.235159 (E_RNA) where: Base-Base interactions energy: -66.626 where: short stacking energy: -59.091 Base-Backbone interact. energy: -1.450 local terms energy: -74.159011 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -170.527704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.527704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.527704 (E_RNA) where: Base-Base interactions energy: -96.528 where: short stacking energy: -72.010 Base-Backbone interact. energy: 0.200 local terms energy: -74.199194 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -135.302833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.302833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.302833 (E_RNA) where: Base-Base interactions energy: -63.397 where: short stacking energy: -49.747 Base-Backbone interact. energy: -0.887 local terms energy: -71.019375 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -123.683526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.683526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.683526 (E_RNA) where: Base-Base interactions energy: -47.275 where: short stacking energy: -50.656 Base-Backbone interact. energy: 1.177 local terms energy: -77.585722 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -283.807403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.807403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.807403 (E_RNA) where: Base-Base interactions energy: -180.274 where: short stacking energy: -105.466 Base-Backbone interact. energy: -0.722 local terms energy: -102.811864 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -252.596999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.596999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.596999 (E_RNA) where: Base-Base interactions energy: -145.913 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.145 local terms energy: -106.538896 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -204.756969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.756969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.756969 (E_RNA) where: Base-Base interactions energy: -120.695 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.064 local terms energy: -83.997804 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -211.338692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.338692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.338692 (E_RNA) where: Base-Base interactions energy: -124.072 where: short stacking energy: -85.498 Base-Backbone interact. energy: 3.151 local terms energy: -90.418209 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -15.255 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: 49 Temperature: 1.100000 Total energy: -216.784746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.784746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.784746 (E_RNA) where: Base-Base interactions energy: -128.320 where: short stacking energy: -89.393 Base-Backbone interact. energy: -0.256 local terms energy: -88.208747 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -20.592 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: 49 Temperature: 1.150000 Total energy: -152.483506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.483506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.483506 (E_RNA) where: Base-Base interactions energy: -72.917 where: short stacking energy: -72.917 Base-Backbone interact. energy: -0.681 local terms energy: -78.885267 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -143.668620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.668620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.668620 (E_RNA) where: Base-Base interactions energy: -73.723 where: short stacking energy: -72.781 Base-Backbone interact. energy: -0.307 local terms energy: -69.638523 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -9.878 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -161.951406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.951406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.951406 (E_RNA) where: Base-Base interactions energy: -84.824 where: short stacking energy: -47.783 Base-Backbone interact. energy: -0.191 local terms energy: -76.936471 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -140.755981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.755981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.755981 (E_RNA) where: Base-Base interactions energy: -66.503 where: short stacking energy: -65.754 Base-Backbone interact. energy: -0.036 local terms energy: -74.217219 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -8.691 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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -121.836730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.836730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.836730 (E_RNA) where: Base-Base interactions energy: -53.369 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.436 local terms energy: -68.031719 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -289.338967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.338967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.338967 (E_RNA) where: Base-Base interactions energy: -179.022 where: short stacking energy: -104.408 Base-Backbone interact. energy: 0.038 local terms energy: -110.355377 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -250.081807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.081807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.081807 (E_RNA) where: Base-Base interactions energy: -150.041 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.349 local terms energy: -99.692142 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -207.126178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.126178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.126178 (E_RNA) where: Base-Base interactions energy: -118.853 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.102 local terms energy: -88.171098 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -221.454234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.454234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.454234 (E_RNA) where: Base-Base interactions energy: -126.520 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.054 local terms energy: -94.881078 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -163.193578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.193578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.193578 (E_RNA) where: Base-Base interactions energy: -75.335 where: short stacking energy: -75.335 Base-Backbone interact. energy: 0.519 local terms energy: -88.377235 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -15.727 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -215.393457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.393457 (E_RNA) where: Base-Base interactions energy: -124.706 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.026 local terms energy: -90.661531 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -180.380844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.380844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.380844 (E_RNA) where: Base-Base interactions energy: -102.682 where: short stacking energy: -70.593 Base-Backbone interact. energy: -0.043 local terms energy: -77.656088 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -158.922081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.922081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.922081 (E_RNA) where: Base-Base interactions energy: -75.959 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.381 local terms energy: -82.582513 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -127.688993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.688993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.688993 (E_RNA) where: Base-Base interactions energy: -51.849 where: short stacking energy: -41.862 Base-Backbone interact. energy: -0.211 local terms energy: -75.629150 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -119.682628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.682628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.682628 (E_RNA) where: Base-Base interactions energy: -43.655 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.523 local terms energy: -75.504678 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -293.112906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.112906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.112906 (E_RNA) where: Base-Base interactions energy: -185.489 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.550 local terms energy: -107.073799 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -29.791 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -236.940459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.940459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.940459 (E_RNA) where: Base-Base interactions energy: -134.582 where: short stacking energy: -86.548 Base-Backbone interact. energy: -0.243 local terms energy: -102.115765 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -202.089197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.089197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.089197 (E_RNA) where: Base-Base interactions energy: -113.570 where: short stacking energy: -87.532 Base-Backbone interact. energy: 0.877 local terms energy: -89.395896 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -237.842425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.842425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.842425 (E_RNA) where: Base-Base interactions energy: -142.953 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.032 local terms energy: -94.857286 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -178.103974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.103974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.103974 (E_RNA) where: Base-Base interactions energy: -95.182 where: short stacking energy: -92.215 Base-Backbone interact. energy: -0.853 local terms energy: -82.069623 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -202.622765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.622765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.622765 (E_RNA) where: Base-Base interactions energy: -107.602 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.645 local terms energy: -94.375865 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -169.516011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.516011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.516011 (E_RNA) where: Base-Base interactions energy: -99.423 where: short stacking energy: -71.692 Base-Backbone interact. energy: -0.580 local terms energy: -69.513148 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -122.650822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.650822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.650822 (E_RNA) where: Base-Base interactions energy: -49.798 where: short stacking energy: -42.502 Base-Backbone interact. energy: -0.265 local terms energy: -72.587837 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -3.920 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -124.839109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.839109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.839109 (E_RNA) where: Base-Base interactions energy: -59.565 where: short stacking energy: -58.230 Base-Backbone interact. energy: -0.351 local terms energy: -64.922804 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -6.833 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -117.126850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.126850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.126850 (E_RNA) where: Base-Base interactions energy: -64.781 where: short stacking energy: -61.189 Base-Backbone interact. energy: 1.404 local terms energy: -53.749527 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -286.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.194585 (E_RNA) where: Base-Base interactions energy: -184.233 where: short stacking energy: -104.099 Base-Backbone interact. energy: -1.359 local terms energy: -100.601721 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -242.992889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.992889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.992889 (E_RNA) where: Base-Base interactions energy: -137.269 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.516 local terms energy: -105.208392 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -229.954569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.954569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.954569 (E_RNA) where: Base-Base interactions energy: -131.274 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.262 local terms energy: -98.418357 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -24.175 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: 52 Temperature: 1.050000 Total energy: -208.914070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.914070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.914070 (E_RNA) where: Base-Base interactions energy: -122.717 where: short stacking energy: -86.819 Base-Backbone interact. energy: -0.015 local terms energy: -86.182025 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -196.420577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.420577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.420577 (E_RNA) where: Base-Base interactions energy: -110.078 where: short stacking energy: -74.601 Base-Backbone interact. energy: 0.319 local terms energy: -86.661417 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -12.663 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -174.645220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.645220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.645220 (E_RNA) where: Base-Base interactions energy: -82.298 where: short stacking energy: -80.540 Base-Backbone interact. energy: -0.071 local terms energy: -92.276233 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -22.184 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -185.742203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.742203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.742203 (E_RNA) where: Base-Base interactions energy: -101.948 where: short stacking energy: -79.675 Base-Backbone interact. energy: 3.329 local terms energy: -87.123799 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -134.418173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.418173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.418173 (E_RNA) where: Base-Base interactions energy: -60.265 where: short stacking energy: -60.951 Base-Backbone interact. energy: -0.236 local terms energy: -73.916986 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -139.745833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.745833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.745833 (E_RNA) where: Base-Base interactions energy: -70.116 where: short stacking energy: -62.089 Base-Backbone interact. energy: -0.620 local terms energy: -69.009886 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -7.524 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -111.157286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.157286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.157286 (E_RNA) where: Base-Base interactions energy: -42.665 where: short stacking energy: -41.422 Base-Backbone interact. energy: -0.103 local terms energy: -68.389155 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -293.927251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.927251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.927251 (E_RNA) where: Base-Base interactions energy: -187.412 where: short stacking energy: -106.522 Base-Backbone interact. energy: -0.365 local terms energy: -106.150235 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -243.220396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.220396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.220396 (E_RNA) where: Base-Base interactions energy: -144.882 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.338 local terms energy: -97.999818 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -222.805996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.805996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.805996 (E_RNA) where: Base-Base interactions energy: -124.970 where: short stacking energy: -92.289 Base-Backbone interact. energy: -1.720 local terms energy: -96.115612 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -221.878543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.878543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.878543 (E_RNA) where: Base-Base interactions energy: -127.837 where: short stacking energy: -95.075 Base-Backbone interact. energy: -1.175 local terms energy: -92.866493 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -19.279 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: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -210.763048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.763048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.763048 (E_RNA) where: Base-Base interactions energy: -120.795 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.118 local terms energy: -89.849719 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -187.470791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.470791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.470791 (E_RNA) where: Base-Base interactions energy: -105.543 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.153 local terms energy: -81.774450 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -153.537979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.537979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.537979 (E_RNA) where: Base-Base interactions energy: -71.952 where: short stacking energy: -65.284 Base-Backbone interact. energy: -0.071 local terms energy: -81.515043 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -7.145 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: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -141.153145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.153145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.153145 (E_RNA) where: Base-Base interactions energy: -64.074 where: short stacking energy: -59.583 Base-Backbone interact. energy: 0.086 local terms energy: -77.165246 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -172.671101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.671101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.671101 (E_RNA) where: Base-Base interactions energy: -102.450 where: short stacking energy: -69.374 Base-Backbone interact. energy: -0.276 local terms energy: -69.944906 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -8.726 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: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -121.541283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.541283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.541283 (E_RNA) where: Base-Base interactions energy: -56.175 where: short stacking energy: -56.175 Base-Backbone interact. energy: -0.163 local terms energy: -65.202897 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -2.123 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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -289.597041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.597041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.597041 (E_RNA) where: Base-Base interactions energy: -182.014 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.328 local terms energy: -107.255258 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -241.777509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.777509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.777509 (E_RNA) where: Base-Base interactions energy: -144.399 where: short stacking energy: -101.271 Base-Backbone interact. energy: -0.752 local terms energy: -96.626199 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -23.856 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -218.028417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.028417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.028417 (E_RNA) where: Base-Base interactions energy: -125.131 where: short stacking energy: -82.577 Base-Backbone interact. energy: -1.018 local terms energy: -91.879420 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -17.382 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -223.533839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.533839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.533839 (E_RNA) where: Base-Base interactions energy: -122.224 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.010 local terms energy: -101.299977 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -184.030179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.030179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.030179 (E_RNA) where: Base-Base interactions energy: -105.054 where: short stacking energy: -72.573 Base-Backbone interact. energy: -0.168 local terms energy: -78.808455 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -202.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.471950 (E_RNA) where: Base-Base interactions energy: -119.957 where: short stacking energy: -74.514 Base-Backbone interact. energy: 0.892 local terms energy: -83.406281 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -147.778401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.778401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.778401 (E_RNA) where: Base-Base interactions energy: -67.704 where: short stacking energy: -66.496 Base-Backbone interact. energy: 0.333 local terms energy: -80.407987 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -139.633550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.633550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.633550 (E_RNA) where: Base-Base interactions energy: -63.747 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.124 local terms energy: -75.762471 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -130.385096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.385096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.385096 (E_RNA) where: Base-Base interactions energy: -76.247 where: short stacking energy: -44.819 Base-Backbone interact. energy: -0.454 local terms energy: -53.683684 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -113.382962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.382962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.382962 (E_RNA) where: Base-Base interactions energy: -51.609 where: short stacking energy: -43.006 Base-Backbone interact. energy: 0.078 local terms energy: -61.851937 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: 3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -280.528761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.528761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.528761 (E_RNA) where: Base-Base interactions energy: -172.071 where: short stacking energy: -100.030 Base-Backbone interact. energy: -0.681 local terms energy: -107.776101 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -238.078783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.078783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.078783 (E_RNA) where: Base-Base interactions energy: -130.950 where: short stacking energy: -96.600 Base-Backbone interact. energy: -1.071 local terms energy: -106.057236 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -221.481058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.481058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.481058 (E_RNA) where: Base-Base interactions energy: -122.864 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.204 local terms energy: -98.412120 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -214.082051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.082051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.082051 (E_RNA) where: Base-Base interactions energy: -126.283 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.322 local terms energy: -87.476950 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -12.603 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: 55 Temperature: 1.100000 Total energy: -179.659934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.659934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.659934 (E_RNA) where: Base-Base interactions energy: -104.950 where: short stacking energy: -75.797 Base-Backbone interact. energy: -0.231 local terms energy: -74.478234 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -205.615474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.615474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.615474 (E_RNA) where: Base-Base interactions energy: -121.115 where: short stacking energy: -81.625 Base-Backbone interact. energy: -0.143 local terms energy: -84.357321 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -16.794 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -133.104213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.104213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.104213 (E_RNA) where: Base-Base interactions energy: -58.363 where: short stacking energy: -58.353 Base-Backbone interact. energy: -0.141 local terms energy: -74.599681 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -137.860747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.860747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.860747 (E_RNA) where: Base-Base interactions energy: -67.515 where: short stacking energy: -59.884 Base-Backbone interact. energy: 2.671 local terms energy: -73.017032 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -124.405653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.405653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.405653 (E_RNA) where: Base-Base interactions energy: -49.946 where: short stacking energy: -48.366 Base-Backbone interact. energy: -0.331 local terms energy: -74.129099 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -148.803007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.803007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.803007 (E_RNA) where: Base-Base interactions energy: -62.307 where: short stacking energy: -51.400 Base-Backbone interact. energy: -0.012 local terms energy: -86.483372 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -11.513 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -301.517238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.517238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.517238 (E_RNA) where: Base-Base interactions energy: -188.036 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.000 local terms energy: -113.480892 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -240.010487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.010487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.010487 (E_RNA) where: Base-Base interactions energy: -145.954 where: short stacking energy: -100.739 Base-Backbone interact. energy: -0.145 local terms energy: -93.911500 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -226.311774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.311774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.311774 (E_RNA) where: Base-Base interactions energy: -145.303 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.060 local terms energy: -80.948462 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -224.756526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.756526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.756526 (E_RNA) where: Base-Base interactions energy: -127.378 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.250 local terms energy: -97.128650 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -215.366437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.366437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.366437 (E_RNA) where: Base-Base interactions energy: -115.050 where: short stacking energy: -87.017 Base-Backbone interact. energy: -0.042 local terms energy: -100.274149 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -17.683 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: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -188.387725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.387725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.387725 (E_RNA) where: Base-Base interactions energy: -106.359 where: short stacking energy: -59.715 Base-Backbone interact. energy: 1.911 local terms energy: -83.940335 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -12.839 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: 56 Temperature: 1.200000 Total energy: -135.814998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.814998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.814998 (E_RNA) where: Base-Base interactions energy: -63.230 where: short stacking energy: -55.727 Base-Backbone interact. energy: 0.132 local terms energy: -72.716273 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -130.251770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.251770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.251770 (E_RNA) where: Base-Base interactions energy: -59.197 where: short stacking energy: -58.626 Base-Backbone interact. energy: -0.189 local terms energy: -70.865830 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -127.544266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.544266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.544266 (E_RNA) where: Base-Base interactions energy: -66.301 where: short stacking energy: -65.984 Base-Backbone interact. energy: -0.127 local terms energy: -61.116636 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -7.351 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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -101.385215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.385215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.385215 (E_RNA) where: Base-Base interactions energy: -35.508 where: short stacking energy: -35.009 Base-Backbone interact. energy: 1.327 local terms energy: -67.204042 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -294.736442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.736442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.736442 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.106 local terms energy: -105.831205 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -28.137 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: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -245.395578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.395578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.395578 (E_RNA) where: Base-Base interactions energy: -152.510 where: short stacking energy: -92.498 Base-Backbone interact. energy: -0.255 local terms energy: -92.631069 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -19.435 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -236.441255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.441255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.441255 (E_RNA) where: Base-Base interactions energy: -136.135 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.249 local terms energy: -100.056910 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -210.302013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.302013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.302013 (E_RNA) where: Base-Base interactions energy: -120.660 where: short stacking energy: -93.058 Base-Backbone interact. energy: -0.472 local terms energy: -89.170551 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -203.656207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.656207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.656207 (E_RNA) where: Base-Base interactions energy: -114.715 where: short stacking energy: -67.078 Base-Backbone interact. energy: -2.140 local terms energy: -86.801671 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -208.875355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.875355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.875355 (E_RNA) where: Base-Base interactions energy: -111.205 where: short stacking energy: -84.617 Base-Backbone interact. energy: 1.043 local terms energy: -98.713666 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -19.700 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -144.536718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.536718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.536718 (E_RNA) where: Base-Base interactions energy: -68.909 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.074 local terms energy: -75.554373 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -130.076783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.076783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.076783 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -45.009 Base-Backbone interact. energy: -0.038 local terms energy: -70.852355 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -122.864904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.864904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.864904 (E_RNA) where: Base-Base interactions energy: -56.342 where: short stacking energy: -46.155 Base-Backbone interact. energy: 0.062 local terms energy: -66.584818 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -2.853 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -114.284347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.284347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.284347 (E_RNA) where: Base-Base interactions energy: -49.416 where: short stacking energy: -48.015 Base-Backbone interact. energy: -0.984 local terms energy: -63.883698 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -304.405672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.405672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.405672 (E_RNA) where: Base-Base interactions energy: -185.615 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.531 local terms energy: -118.259578 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -242.531010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.531010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.531010 (E_RNA) where: Base-Base interactions energy: -150.970 where: short stacking energy: -89.765 Base-Backbone interact. energy: -0.388 local terms energy: -91.172479 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -217.158460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.158460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.158460 (E_RNA) where: Base-Base interactions energy: -119.352 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.848 local terms energy: -96.958884 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -210.770409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.770409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.770409 (E_RNA) where: Base-Base interactions energy: -118.755 where: short stacking energy: -81.080 Base-Backbone interact. energy: -0.392 local terms energy: -91.623998 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -209.072093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.072093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.072093 (E_RNA) where: Base-Base interactions energy: -124.084 where: short stacking energy: -72.400 Base-Backbone interact. energy: 3.667 local terms energy: -88.654762 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -210.389591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.389591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.389591 (E_RNA) where: Base-Base interactions energy: -116.925 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.930 local terms energy: -92.534543 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -134.162867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.162867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.162867 (E_RNA) where: Base-Base interactions energy: -67.623 where: short stacking energy: -58.247 Base-Backbone interact. energy: -0.441 local terms energy: -66.099395 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -137.246829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.246829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.246829 (E_RNA) where: Base-Base interactions energy: -62.185 where: short stacking energy: -57.484 Base-Backbone interact. energy: -0.689 local terms energy: -74.372952 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -111.241317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.241317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.241317 (E_RNA) where: Base-Base interactions energy: -43.932 where: short stacking energy: -39.492 Base-Backbone interact. energy: 0.097 local terms energy: -67.406361 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 0.852 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -110.402946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.402946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.402946 (E_RNA) where: Base-Base interactions energy: -51.503 where: short stacking energy: -39.889 Base-Backbone interact. energy: -0.186 local terms energy: -58.713734 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -1.535 tors. eta vs tors. theta energy: 0.443 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: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -304.746098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.746098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.746098 (E_RNA) where: Base-Base interactions energy: -194.481 where: short stacking energy: -125.609 Base-Backbone interact. energy: -0.001 local terms energy: -110.264854 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -233.708747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.708747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.708747 (E_RNA) where: Base-Base interactions energy: -140.400 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.408 local terms energy: -92.900622 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -238.054250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.054250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.054250 (E_RNA) where: Base-Base interactions energy: -139.785 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.024 local terms energy: -98.244767 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -22.405 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -206.616739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.616739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.616739 (E_RNA) where: Base-Base interactions energy: -112.500 where: short stacking energy: -84.046 Base-Backbone interact. energy: 0.491 local terms energy: -94.607704 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -163.754374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.754374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.754374 (E_RNA) where: Base-Base interactions energy: -78.302 where: short stacking energy: -78.302 Base-Backbone interact. energy: -0.079 local terms energy: -85.373409 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -192.409413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.409413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.409413 (E_RNA) where: Base-Base interactions energy: -108.683 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.149 local terms energy: -83.577598 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -20.168 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -134.258943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.258943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.258943 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -57.469 Base-Backbone interact. energy: 0.206 local terms energy: -72.605906 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -10.024 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -138.737525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.737525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.737525 (E_RNA) where: Base-Base interactions energy: -67.991 where: short stacking energy: -53.966 Base-Backbone interact. energy: 1.067 local terms energy: -71.814357 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -119.067436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.067436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.067436 (E_RNA) where: Base-Base interactions energy: -44.361 where: short stacking energy: -39.842 Base-Backbone interact. energy: -0.440 local terms energy: -74.266690 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -125.244983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.244983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.244983 (E_RNA) where: Base-Base interactions energy: -54.853 where: short stacking energy: -54.853 Base-Backbone interact. energy: -0.298 local terms energy: -70.094286 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -299.079933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.079933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.079933 (E_RNA) where: Base-Base interactions energy: -186.100 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.518 local terms energy: -112.462325 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -229.959737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.959737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.959737 (E_RNA) where: Base-Base interactions energy: -130.938 where: short stacking energy: -101.166 Base-Backbone interact. energy: -0.040 local terms energy: -98.982241 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -23.036 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -233.935613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.935613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.935613 (E_RNA) where: Base-Base interactions energy: -128.958 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.084 local terms energy: -104.894228 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -165.237316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.237316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.237316 (E_RNA) where: Base-Base interactions energy: -77.886 where: short stacking energy: -77.886 Base-Backbone interact. energy: -0.004 local terms energy: -87.347072 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -14.738 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -204.750278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.750278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.750278 (E_RNA) where: Base-Base interactions energy: -117.444 where: short stacking energy: -88.470 Base-Backbone interact. energy: -0.036 local terms energy: -87.270226 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -15.391 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -160.511720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.511720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.511720 (E_RNA) where: Base-Base interactions energy: -78.362 where: short stacking energy: -77.221 Base-Backbone interact. energy: -0.399 local terms energy: -81.750043 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -16.344 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -162.818181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.818181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.818181 (E_RNA) where: Base-Base interactions energy: -81.831 where: short stacking energy: -78.070 Base-Backbone interact. energy: -0.155 local terms energy: -80.832041 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -129.349337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.349337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.349337 (E_RNA) where: Base-Base interactions energy: -66.281 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.077 local terms energy: -62.991474 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -120.493903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.493903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.493903 (E_RNA) where: Base-Base interactions energy: -58.929 where: short stacking energy: -58.929 Base-Backbone interact. energy: -0.227 local terms energy: -61.338549 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -121.052091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.052091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.052091 (E_RNA) where: Base-Base interactions energy: -55.827 where: short stacking energy: -49.752 Base-Backbone interact. energy: 0.790 local terms energy: -66.015050 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -291.782409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.782409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.782409 (E_RNA) where: Base-Base interactions energy: -183.837 where: short stacking energy: -120.926 Base-Backbone interact. energy: -0.132 local terms energy: -107.812811 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -233.323796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.323796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.323796 (E_RNA) where: Base-Base interactions energy: -128.200 where: short stacking energy: -103.748 Base-Backbone interact. energy: -0.031 local terms energy: -105.092805 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -247.573722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.573722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.573722 (E_RNA) where: Base-Base interactions energy: -147.373 where: short stacking energy: -105.593 Base-Backbone interact. energy: -0.752 local terms energy: -99.449164 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -218.160683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.160683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.160683 (E_RNA) where: Base-Base interactions energy: -139.409 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.237 local terms energy: -78.514680 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -158.642419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.642419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.642419 (E_RNA) where: Base-Base interactions energy: -72.524 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.033 local terms energy: -86.085367 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -159.235543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.235543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.235543 (E_RNA) where: Base-Base interactions energy: -82.032 where: short stacking energy: -58.227 Base-Backbone interact. energy: -1.153 local terms energy: -76.050011 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -143.484735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.484735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.484735 (E_RNA) where: Base-Base interactions energy: -69.958 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.078 local terms energy: -73.449111 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -7.046 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: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -134.181327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.181327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.181327 (E_RNA) where: Base-Base interactions energy: -69.403 where: short stacking energy: -34.464 Base-Backbone interact. energy: 1.740 local terms energy: -66.518683 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: 0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -127.574372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.574372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.574372 (E_RNA) where: Base-Base interactions energy: -58.172 where: short stacking energy: -58.043 Base-Backbone interact. energy: 1.005 local terms energy: -70.406699 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -110.898118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.898118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.898118 (E_RNA) where: Base-Base interactions energy: -40.749 where: short stacking energy: -39.081 Base-Backbone interact. energy: -0.280 local terms energy: -69.868901 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -285.302151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.302151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.302151 (E_RNA) where: Base-Base interactions energy: -172.497 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.952 local terms energy: -111.853049 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -30.141 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -235.752605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.752605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.752605 (E_RNA) where: Base-Base interactions energy: -142.656 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.255 local terms energy: -92.841282 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -15.279 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -230.943571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.943571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.943571 (E_RNA) where: Base-Base interactions energy: -140.079 where: short stacking energy: -99.556 Base-Backbone interact. energy: 0.230 local terms energy: -91.093970 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -235.094565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.094565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.094565 (E_RNA) where: Base-Base interactions energy: -141.750 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.046 local terms energy: -93.299046 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -159.659960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.659960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.659960 (E_RNA) where: Base-Base interactions energy: -80.470 where: short stacking energy: -69.267 Base-Backbone interact. energy: -0.392 local terms energy: -78.797940 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -153.743052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.743052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.743052 (E_RNA) where: Base-Base interactions energy: -68.814 where: short stacking energy: -69.114 Base-Backbone interact. energy: 0.256 local terms energy: -85.185225 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -179.014099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.014099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.014099 (E_RNA) where: Base-Base interactions energy: -93.322 where: short stacking energy: -67.693 Base-Backbone interact. energy: -0.074 local terms energy: -85.618179 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -141.315955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.315955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.315955 (E_RNA) where: Base-Base interactions energy: -64.262 where: short stacking energy: -60.667 Base-Backbone interact. energy: 0.059 local terms energy: -77.113453 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -125.869858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.869858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.869858 (E_RNA) where: Base-Base interactions energy: -52.557 where: short stacking energy: -52.557 Base-Backbone interact. energy: -0.235 local terms energy: -73.077259 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -8.577 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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -114.480870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.480870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.480870 (E_RNA) where: Base-Base interactions energy: -54.582 where: short stacking energy: -48.134 Base-Backbone interact. energy: -0.061 local terms energy: -59.838697 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -282.539479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.539479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.539479 (E_RNA) where: Base-Base interactions energy: -173.462 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.003 local terms energy: -109.074494 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -28.266 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -228.859988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.859988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.859988 (E_RNA) where: Base-Base interactions energy: -132.716 where: short stacking energy: -97.126 Base-Backbone interact. energy: 4.159 local terms energy: -100.302989 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -240.397963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.397963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.397963 (E_RNA) where: Base-Base interactions energy: -144.647 where: short stacking energy: -90.732 Base-Backbone interact. energy: -0.419 local terms energy: -95.332439 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -225.834565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.834565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.834565 (E_RNA) where: Base-Base interactions energy: -125.317 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.148 local terms energy: -100.370077 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -23.634 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -181.105024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.105024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.105024 (E_RNA) where: Base-Base interactions energy: -92.786 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.173 local terms energy: -88.146469 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -15.586 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -180.264172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.264172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.264172 (E_RNA) where: Base-Base interactions energy: -94.132 where: short stacking energy: -62.896 Base-Backbone interact. energy: -0.929 local terms energy: -85.203393 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -168.180329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.180329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.180329 (E_RNA) where: Base-Base interactions energy: -77.816 where: short stacking energy: -77.816 Base-Backbone interact. energy: -0.123 local terms energy: -90.241612 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -13.134 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -143.943397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.943397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.943397 (E_RNA) where: Base-Base interactions energy: -64.565 where: short stacking energy: -45.787 Base-Backbone interact. energy: -0.105 local terms energy: -79.272992 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -118.469631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.469631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.469631 (E_RNA) where: Base-Base interactions energy: -61.480 where: short stacking energy: -55.394 Base-Backbone interact. energy: -0.382 local terms energy: -56.607612 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -2.895 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -124.634946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.634946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.634946 (E_RNA) where: Base-Base interactions energy: -49.349 where: short stacking energy: -48.789 Base-Backbone interact. energy: -1.005 local terms energy: -74.280916 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -272.143153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.143153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.143153 (E_RNA) where: Base-Base interactions energy: -160.827 where: short stacking energy: -105.957 Base-Backbone interact. energy: -0.002 local terms energy: -111.314759 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -28.760 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -234.014528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.014528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.014528 (E_RNA) where: Base-Base interactions energy: -143.482 where: short stacking energy: -100.585 Base-Backbone interact. energy: 0.287 local terms energy: -90.819616 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -21.676 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -227.145117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.145117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.145117 (E_RNA) where: Base-Base interactions energy: -136.462 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.504 local terms energy: -90.179344 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -16.488 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -216.978974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.978974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.978974 (E_RNA) where: Base-Base interactions energy: -116.390 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.258 local terms energy: -100.331609 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -18.079 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -190.876568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.876568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.876568 (E_RNA) where: Base-Base interactions energy: -101.644 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.203 local terms energy: -89.029649 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -19.997 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: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -192.016800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.016800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.016800 (E_RNA) where: Base-Base interactions energy: -108.292 where: short stacking energy: -78.454 Base-Backbone interact. energy: -0.202 local terms energy: -83.522481 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -145.061254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.061254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.061254 (E_RNA) where: Base-Base interactions energy: -67.211 where: short stacking energy: -62.981 Base-Backbone interact. energy: -0.249 local terms energy: -77.600565 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -132.693017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.693017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.693017 (E_RNA) where: Base-Base interactions energy: -62.711 where: short stacking energy: -52.531 Base-Backbone interact. energy: -0.205 local terms energy: -69.776733 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -120.579647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.579647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.579647 (E_RNA) where: Base-Base interactions energy: -54.205 where: short stacking energy: -51.658 Base-Backbone interact. energy: -0.097 local terms energy: -66.277434 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -5.820 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -123.678813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.678813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.678813 (E_RNA) where: Base-Base interactions energy: -50.674 where: short stacking energy: -50.674 Base-Backbone interact. energy: -0.390 local terms energy: -72.615206 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -285.972316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.972316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.972316 (E_RNA) where: Base-Base interactions energy: -181.798 where: short stacking energy: -119.867 Base-Backbone interact. energy: -0.004 local terms energy: -104.169820 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -31.646 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -232.156084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.156084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.156084 (E_RNA) where: Base-Base interactions energy: -134.035 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.106 local terms energy: -98.015033 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.964 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: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -227.331625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.331625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.331625 (E_RNA) where: Base-Base interactions energy: -138.775 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.112 local terms energy: -88.445070 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -221.815787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.815787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.815787 (E_RNA) where: Base-Base interactions energy: -130.091 where: short stacking energy: -99.965 Base-Backbone interact. energy: -0.711 local terms energy: -91.013564 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -22.614 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -159.581470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.581470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.581470 (E_RNA) where: Base-Base interactions energy: -74.455 where: short stacking energy: -67.665 Base-Backbone interact. energy: -0.123 local terms energy: -85.003517 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -16.851 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: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -211.615075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.615075 (E_RNA) where: Base-Base interactions energy: -124.976 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.066 local terms energy: -86.573085 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.914 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: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -158.678485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.678485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.678485 (E_RNA) where: Base-Base interactions energy: -82.379 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.012 local terms energy: -76.286949 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -139.271313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.271313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.271313 (E_RNA) where: Base-Base interactions energy: -62.975 where: short stacking energy: -44.774 Base-Backbone interact. energy: -2.229 local terms energy: -74.066818 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -132.802773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.802773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.802773 (E_RNA) where: Base-Base interactions energy: -54.648 where: short stacking energy: -47.708 Base-Backbone interact. energy: -0.187 local terms energy: -77.967954 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -113.587522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.587522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.587522 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -37.605 Base-Backbone interact. energy: -0.603 local terms energy: -71.855803 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -279.680420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.680420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.680420 (E_RNA) where: Base-Base interactions energy: -179.998 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.019 local terms energy: -99.664119 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -235.076222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.076222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.076222 (E_RNA) where: Base-Base interactions energy: -138.930 where: short stacking energy: -103.943 Base-Backbone interact. energy: 0.283 local terms energy: -96.429347 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -218.347773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.347773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.347773 (E_RNA) where: Base-Base interactions energy: -130.482 where: short stacking energy: -91.704 Base-Backbone interact. energy: -0.014 local terms energy: -87.852173 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -222.298311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.298311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.298311 (E_RNA) where: Base-Base interactions energy: -131.946 where: short stacking energy: -90.044 Base-Backbone interact. energy: 2.440 local terms energy: -92.791755 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -208.115385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.115385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.115385 (E_RNA) where: Base-Base interactions energy: -113.289 where: short stacking energy: -79.535 Base-Backbone interact. energy: -0.041 local terms energy: -94.785372 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -138.171539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.171539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.171539 (E_RNA) where: Base-Base interactions energy: -58.021 where: short stacking energy: -47.563 Base-Backbone interact. energy: -0.553 local terms energy: -79.597765 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -145.592845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.592845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.592845 (E_RNA) where: Base-Base interactions energy: -68.629 where: short stacking energy: -68.629 Base-Backbone interact. energy: -0.485 local terms energy: -76.478841 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -136.129291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.129291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.129291 (E_RNA) where: Base-Base interactions energy: -62.085 where: short stacking energy: -61.816 Base-Backbone interact. energy: -0.916 local terms energy: -73.128576 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -134.723831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.723831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.723831 (E_RNA) where: Base-Base interactions energy: -67.953 where: short stacking energy: -52.677 Base-Backbone interact. energy: -0.347 local terms energy: -66.423060 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -4.983 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -121.947153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.947153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.947153 (E_RNA) where: Base-Base interactions energy: -59.108 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.230 local terms energy: -62.609085 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -5.765 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -298.057576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.057576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.057576 (E_RNA) where: Base-Base interactions energy: -186.847 where: short stacking energy: -115.004 Base-Backbone interact. energy: 0.246 local terms energy: -111.457192 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -229.143805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.143805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.143805 (E_RNA) where: Base-Base interactions energy: -131.163 where: short stacking energy: -98.577 Base-Backbone interact. energy: -0.106 local terms energy: -97.874690 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -20.235 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: 67 Temperature: 1.000000 Total energy: -224.932295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.932295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.932295 (E_RNA) where: Base-Base interactions energy: -127.432 where: short stacking energy: -89.683 Base-Backbone interact. energy: -2.522 local terms energy: -94.977728 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -206.508062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.508062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.508062 (E_RNA) where: Base-Base interactions energy: -127.040 where: short stacking energy: -83.176 Base-Backbone interact. energy: -1.206 local terms energy: -78.262271 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -10.700 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -219.629342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.629342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.629342 (E_RNA) where: Base-Base interactions energy: -120.110 where: short stacking energy: -83.833 Base-Backbone interact. energy: -1.374 local terms energy: -98.144584 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -153.718439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.718439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.718439 (E_RNA) where: Base-Base interactions energy: -79.671 where: short stacking energy: -62.194 Base-Backbone interact. energy: -0.147 local terms energy: -73.900508 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -178.342086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.342086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.342086 (E_RNA) where: Base-Base interactions energy: -105.225 where: short stacking energy: -64.841 Base-Backbone interact. energy: -0.236 local terms energy: -72.880524 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -14.782 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -159.569092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.569092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.569092 (E_RNA) where: Base-Base interactions energy: -78.459 where: short stacking energy: -54.174 Base-Backbone interact. energy: -0.254 local terms energy: -80.855758 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -7.250 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -141.463691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.463691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.463691 (E_RNA) where: Base-Base interactions energy: -72.839 where: short stacking energy: -48.730 Base-Backbone interact. energy: -0.033 local terms energy: -68.591857 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -128.012118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.012118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.012118 (E_RNA) where: Base-Base interactions energy: -61.363 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.572 local terms energy: -66.076417 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -288.459224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.459224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.459224 (E_RNA) where: Base-Base interactions energy: -177.856 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.009 local terms energy: -110.593294 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -29.997 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -231.541891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.541891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.541891 (E_RNA) where: Base-Base interactions energy: -129.025 where: short stacking energy: -95.424 Base-Backbone interact. energy: -0.020 local terms energy: -102.496862 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -225.051562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.051562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.051562 (E_RNA) where: Base-Base interactions energy: -137.527 where: short stacking energy: -87.543 Base-Backbone interact. energy: -0.179 local terms energy: -87.345627 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -221.661634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.661634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.661634 (E_RNA) where: Base-Base interactions energy: -129.692 where: short stacking energy: -96.916 Base-Backbone interact. energy: -1.645 local terms energy: -90.324334 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -23.678 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -217.321326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.321326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.321326 (E_RNA) where: Base-Base interactions energy: -118.354 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.008 local terms energy: -98.958616 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -24.869 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: 68 Temperature: 1.150000 Total energy: -161.039362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.039362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.039362 (E_RNA) where: Base-Base interactions energy: -82.158 where: short stacking energy: -70.381 Base-Backbone interact. energy: -0.013 local terms energy: -78.868100 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -175.658144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.658144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.658144 (E_RNA) where: Base-Base interactions energy: -95.768 where: short stacking energy: -67.807 Base-Backbone interact. energy: -1.879 local terms energy: -78.010817 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -14.048 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: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -168.894135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.894135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.894135 (E_RNA) where: Base-Base interactions energy: -98.582 where: short stacking energy: -57.272 Base-Backbone interact. energy: 1.507 local terms energy: -71.818943 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -157.991768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.991768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.991768 (E_RNA) where: Base-Base interactions energy: -92.150 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.123 local terms energy: -65.719333 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -121.818273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.818273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.818273 (E_RNA) where: Base-Base interactions energy: -59.047 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.217 local terms energy: -62.554781 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: 3.634 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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -280.966866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.966866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.966866 (E_RNA) where: Base-Base interactions energy: -172.166 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.038 local terms energy: -108.762916 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -221.362374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.362374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.362374 (E_RNA) where: Base-Base interactions energy: -117.379 where: short stacking energy: -93.171 Base-Backbone interact. energy: 0.557 local terms energy: -104.539938 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -223.981409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.981409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.981409 (E_RNA) where: Base-Base interactions energy: -133.282 where: short stacking energy: -95.441 Base-Backbone interact. energy: 0.482 local terms energy: -91.182294 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -224.179641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.179641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.179641 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.027 local terms energy: -92.931241 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -22.947 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -206.856139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.856139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.856139 (E_RNA) where: Base-Base interactions energy: -114.974 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.290 local terms energy: -91.592035 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -185.891324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.891324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.891324 (E_RNA) where: Base-Base interactions energy: -96.835 where: short stacking energy: -71.650 Base-Backbone interact. energy: -0.106 local terms energy: -88.950000 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -162.974700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.974700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.974700 (E_RNA) where: Base-Base interactions energy: -76.169 where: short stacking energy: -65.216 Base-Backbone interact. energy: -0.292 local terms energy: -86.513862 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -8.107 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -152.495076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.495076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.495076 (E_RNA) where: Base-Base interactions energy: -80.870 where: short stacking energy: -48.129 Base-Backbone interact. energy: -0.287 local terms energy: -71.337778 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -158.390467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.390467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.390467 (E_RNA) where: Base-Base interactions energy: -82.052 where: short stacking energy: -59.475 Base-Backbone interact. energy: 0.042 local terms energy: -76.379833 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -8.576 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: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -107.473752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.473752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.473752 (E_RNA) where: Base-Base interactions energy: -37.857 where: short stacking energy: -23.992 Base-Backbone interact. energy: -0.212 local terms energy: -69.404463 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -286.790878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.790878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.790878 (E_RNA) where: Base-Base interactions energy: -175.596 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.013 local terms energy: -111.182134 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -225.220063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.220063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.220063 (E_RNA) where: Base-Base interactions energy: -125.760 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.034 local terms energy: -99.426255 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -220.165810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.165810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.165810 (E_RNA) where: Base-Base interactions energy: -120.974 where: short stacking energy: -88.312 Base-Backbone interact. energy: -1.246 local terms energy: -97.945682 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -203.447697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.447697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.447697 (E_RNA) where: Base-Base interactions energy: -111.616 where: short stacking energy: -81.344 Base-Backbone interact. energy: -0.029 local terms energy: -91.802808 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -15.136 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -187.939010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.939010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.939010 (E_RNA) where: Base-Base interactions energy: -108.282 where: short stacking energy: -72.324 Base-Backbone interact. energy: -0.837 local terms energy: -78.820216 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -12.592 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -210.262434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.262434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.262434 (E_RNA) where: Base-Base interactions energy: -122.075 where: short stacking energy: -91.862 Base-Backbone interact. energy: -0.184 local terms energy: -88.004182 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -5.512 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -159.637908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.637908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.637908 (E_RNA) where: Base-Base interactions energy: -85.523 where: short stacking energy: -53.515 Base-Backbone interact. energy: -0.156 local terms energy: -73.958625 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -11.658 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -140.430438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.430438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.430438 (E_RNA) where: Base-Base interactions energy: -66.085 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.417 local terms energy: -73.928891 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -115.592715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.592715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.592715 (E_RNA) where: Base-Base interactions energy: -47.321 where: short stacking energy: -39.277 Base-Backbone interact. energy: 0.017 local terms energy: -68.288433 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -130.700816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.700816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.700816 (E_RNA) where: Base-Base interactions energy: -54.292 where: short stacking energy: -53.961 Base-Backbone interact. energy: 0.350 local terms energy: -76.758210 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -279.463375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.463375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.463375 (E_RNA) where: Base-Base interactions energy: -170.711 where: short stacking energy: -114.590 Base-Backbone interact. energy: -0.373 local terms energy: -108.379643 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -28.937 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -224.705873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.705873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.705873 (E_RNA) where: Base-Base interactions energy: -141.918 where: short stacking energy: -88.435 Base-Backbone interact. energy: -0.038 local terms energy: -82.749986 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -213.056604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.056604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.056604 (E_RNA) where: Base-Base interactions energy: -117.914 where: short stacking energy: -83.249 Base-Backbone interact. energy: -0.869 local terms energy: -94.273784 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -213.536543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.536543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.536543 (E_RNA) where: Base-Base interactions energy: -129.333 where: short stacking energy: -92.193 Base-Backbone interact. energy: 1.144 local terms energy: -85.347801 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -19.443 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: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -181.483368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.483368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.483368 (E_RNA) where: Base-Base interactions energy: -115.089 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.094 local terms energy: -66.300390 where: bonds (distance) C4'-P energy: -8.010 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -157.661787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.661787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.661787 (E_RNA) where: Base-Base interactions energy: -81.020 where: short stacking energy: -74.684 Base-Backbone interact. energy: -0.327 local terms energy: -76.314681 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -198.261041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.261041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.261041 (E_RNA) where: Base-Base interactions energy: -110.247 where: short stacking energy: -74.780 Base-Backbone interact. energy: -0.208 local terms energy: -87.805844 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -137.433732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.433732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.433732 (E_RNA) where: Base-Base interactions energy: -51.041 where: short stacking energy: -46.746 Base-Backbone interact. energy: -0.185 local terms energy: -86.207589 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -116.123876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.123876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.123876 (E_RNA) where: Base-Base interactions energy: -43.638 where: short stacking energy: -40.984 Base-Backbone interact. energy: 0.328 local terms energy: -72.814757 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -116.658412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.658412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.658412 (E_RNA) where: Base-Base interactions energy: -46.467 where: short stacking energy: -46.112 Base-Backbone interact. energy: -0.342 local terms energy: -69.849824 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -4.000 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -270.479198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.479198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479198 (E_RNA) where: Base-Base interactions energy: -170.062 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.571 local terms energy: -99.845828 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -23.920 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: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -233.782426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.782426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.782426 (E_RNA) where: Base-Base interactions energy: -134.423 where: short stacking energy: -101.064 Base-Backbone interact. energy: -1.105 local terms energy: -98.254926 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -239.649519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.649519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.649519 (E_RNA) where: Base-Base interactions energy: -140.359 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.905 local terms energy: -98.385330 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -26.233 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -194.782789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.782789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.782789 (E_RNA) where: Base-Base interactions energy: -111.940 where: short stacking energy: -76.376 Base-Backbone interact. energy: -0.142 local terms energy: -82.701049 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -177.258809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.258809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.258809 (E_RNA) where: Base-Base interactions energy: -93.825 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.314 local terms energy: -83.119605 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -161.483374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.483374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.483374 (E_RNA) where: Base-Base interactions energy: -75.582 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.728 local terms energy: -85.172928 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -13.892 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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -144.561885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.561885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.561885 (E_RNA) where: Base-Base interactions energy: -71.032 where: short stacking energy: -69.380 Base-Backbone interact. energy: -1.171 local terms energy: -72.358191 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -160.936383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.936383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.936383 (E_RNA) where: Base-Base interactions energy: -85.472 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.218 local terms energy: -75.245803 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -125.438515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.438515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.438515 (E_RNA) where: Base-Base interactions energy: -55.426 where: short stacking energy: -50.413 Base-Backbone interact. energy: -0.242 local terms energy: -69.769785 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -108.621029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.621029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.621029 (E_RNA) where: Base-Base interactions energy: -38.128 where: short stacking energy: -33.686 Base-Backbone interact. energy: 1.434 local terms energy: -71.926799 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -14.275 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -282.469191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.469191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.469191 (E_RNA) where: Base-Base interactions energy: -175.110 where: short stacking energy: -105.664 Base-Backbone interact. energy: -0.130 local terms energy: -107.229191 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -23.019 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -248.036443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.036443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.036443 (E_RNA) where: Base-Base interactions energy: -154.079 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.867 local terms energy: -93.090368 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -20.488 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -239.152077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.152077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.152077 (E_RNA) where: Base-Base interactions energy: -138.231 where: short stacking energy: -106.025 Base-Backbone interact. energy: 0.288 local terms energy: -101.208697 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -207.342740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.342740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.342740 (E_RNA) where: Base-Base interactions energy: -114.477 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.506 local terms energy: -92.359136 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -192.533260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.533260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.533260 (E_RNA) where: Base-Base interactions energy: -111.628 where: short stacking energy: -71.231 Base-Backbone interact. energy: -1.993 local terms energy: -78.911361 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -10.884 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: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -158.210282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.210282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.210282 (E_RNA) where: Base-Base interactions energy: -89.395 where: short stacking energy: -58.726 Base-Backbone interact. energy: 0.328 local terms energy: -69.143612 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -156.733720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.733720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.733720 (E_RNA) where: Base-Base interactions energy: -87.652 where: short stacking energy: -55.454 Base-Backbone interact. energy: -0.256 local terms energy: -68.825722 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -7.327 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -193.536147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.536147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.536147 (E_RNA) where: Base-Base interactions energy: -113.110 where: short stacking energy: -83.592 Base-Backbone interact. energy: 0.459 local terms energy: -80.885722 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -132.883879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.883879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.883879 (E_RNA) where: Base-Base interactions energy: -56.612 where: short stacking energy: -37.913 Base-Backbone interact. energy: -0.339 local terms energy: -75.933582 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -111.902083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.902083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.902083 (E_RNA) where: Base-Base interactions energy: -55.164 where: short stacking energy: -52.357 Base-Backbone interact. energy: -0.526 local terms energy: -56.212236 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -277.800784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.800784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.800784 (E_RNA) where: Base-Base interactions energy: -173.171 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.087 local terms energy: -104.542896 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -256.905906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.905906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.905906 (E_RNA) where: Base-Base interactions energy: -155.406 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.600 local terms energy: -100.899707 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -228.661826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.661826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.661826 (E_RNA) where: Base-Base interactions energy: -134.423 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.305 local terms energy: -93.933559 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -184.882833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.882833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.882833 (E_RNA) where: Base-Base interactions energy: -106.684 where: short stacking energy: -80.270 Base-Backbone interact. energy: -0.237 local terms energy: -77.962407 where: bonds (distance) C4'-P energy: -7.996 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -192.766345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.766345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.766345 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.150 local terms energy: -83.124957 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -164.486534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.486534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.486534 (E_RNA) where: Base-Base interactions energy: -82.520 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.287 local terms energy: -81.680179 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -174.570640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.570640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.570640 (E_RNA) where: Base-Base interactions energy: -94.023 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.568 local terms energy: -79.980287 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -134.430216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.430216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.430216 (E_RNA) where: Base-Base interactions energy: -70.122 where: short stacking energy: -44.757 Base-Backbone interact. energy: 0.716 local terms energy: -65.023522 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -130.476986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.476986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.476986 (E_RNA) where: Base-Base interactions energy: -68.045 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.490 local terms energy: -61.941643 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -111.834354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.834354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.834354 (E_RNA) where: Base-Base interactions energy: -43.165 where: short stacking energy: -43.165 Base-Backbone interact. energy: -1.072 local terms energy: -67.597796 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -292.854431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.854431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.854431 (E_RNA) where: Base-Base interactions energy: -183.208 where: short stacking energy: -110.560 Base-Backbone interact. energy: -0.610 local terms energy: -109.036929 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -30.254 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -255.621134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.621134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.621134 (E_RNA) where: Base-Base interactions energy: -150.592 where: short stacking energy: -112.009 Base-Backbone interact. energy: -0.558 local terms energy: -104.471515 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -235.572963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.572963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.572963 (E_RNA) where: Base-Base interactions energy: -140.223 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.089 local terms energy: -95.260899 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -218.695128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.695128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.695128 (E_RNA) where: Base-Base interactions energy: -133.510 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.636 local terms energy: -84.549281 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -218.667982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.667982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.667982 (E_RNA) where: Base-Base interactions energy: -127.007 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.090 local terms energy: -91.571297 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -181.527767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.527767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.527767 (E_RNA) where: Base-Base interactions energy: -102.902 where: short stacking energy: -73.755 Base-Backbone interact. energy: -0.043 local terms energy: -78.583231 where: bonds (distance) C4'-P energy: -4.768 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -144.908556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.908556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.908556 (E_RNA) where: Base-Base interactions energy: -67.778 where: short stacking energy: -62.777 Base-Backbone interact. energy: -0.409 local terms energy: -76.721787 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -11.773 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: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -118.619233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.619233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.619233 (E_RNA) where: Base-Base interactions energy: -52.610 where: short stacking energy: -47.756 Base-Backbone interact. energy: 1.028 local terms energy: -67.037418 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: 0.548 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -150.562790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.562790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.562790 (E_RNA) where: Base-Base interactions energy: -77.272 where: short stacking energy: -57.615 Base-Backbone interact. energy: 0.634 local terms energy: -73.924484 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -10.867 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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -123.800017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.800017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.800017 (E_RNA) where: Base-Base interactions energy: -57.746 where: short stacking energy: -55.033 Base-Backbone interact. energy: -0.049 local terms energy: -66.005808 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -289.008060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.008060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.008060 (E_RNA) where: Base-Base interactions energy: -180.839 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.733 local terms energy: -107.436377 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -248.416846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.416846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.416846 (E_RNA) where: Base-Base interactions energy: -150.113 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.632 local terms energy: -97.671557 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -20.147 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -226.406819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.406819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.406819 (E_RNA) where: Base-Base interactions energy: -132.222 where: short stacking energy: -96.434 Base-Backbone interact. energy: -0.163 local terms energy: -94.021974 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -212.687583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.687583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.687583 (E_RNA) where: Base-Base interactions energy: -117.243 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.214 local terms energy: -95.230996 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -19.394 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -222.398040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.398040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.398040 (E_RNA) where: Base-Base interactions energy: -137.298 where: short stacking energy: -98.863 Base-Backbone interact. energy: 0.266 local terms energy: -85.366043 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -22.848 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -170.995413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.995413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.995413 (E_RNA) where: Base-Base interactions energy: -90.519 where: short stacking energy: -63.205 Base-Backbone interact. energy: -1.296 local terms energy: -79.180557 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -136.656156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.656156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.656156 (E_RNA) where: Base-Base interactions energy: -65.850 where: short stacking energy: -62.966 Base-Backbone interact. energy: -1.092 local terms energy: -69.713597 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: 0.317 tors. eta vs tors. theta energy: -10.998 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -152.955332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.955332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.955332 (E_RNA) where: Base-Base interactions energy: -78.751 where: short stacking energy: -50.695 Base-Backbone interact. energy: -0.777 local terms energy: -73.427315 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -140.825352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.825352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.825352 (E_RNA) where: Base-Base interactions energy: -64.888 where: short stacking energy: -52.703 Base-Backbone interact. energy: -0.133 local terms energy: -75.803512 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -6.519 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -131.648550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.648550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.648550 (E_RNA) where: Base-Base interactions energy: -57.349 where: short stacking energy: -48.599 Base-Backbone interact. energy: 0.111 local terms energy: -74.410886 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -11.290 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: 77 Temperature: 0.900000 Total energy: -278.356389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.356389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.356389 (E_RNA) where: Base-Base interactions energy: -170.578 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.053 local terms energy: -107.725015 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -26.766 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -258.678166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.678166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.678166 (E_RNA) where: Base-Base interactions energy: -154.253 where: short stacking energy: -105.127 Base-Backbone interact. energy: -0.389 local terms energy: -104.035314 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -235.396831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.396831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.396831 (E_RNA) where: Base-Base interactions energy: -134.715 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.098 local terms energy: -100.583759 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -15.693 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -222.760800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.760800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.760800 (E_RNA) where: Base-Base interactions energy: -119.558 where: short stacking energy: -89.898 Base-Backbone interact. energy: -0.835 local terms energy: -102.368097 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -22.550 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -204.631652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.631652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.631652 (E_RNA) where: Base-Base interactions energy: -104.773 where: short stacking energy: -79.294 Base-Backbone interact. energy: -0.386 local terms energy: -99.472115 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -16.161 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -148.293831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.293831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.293831 (E_RNA) where: Base-Base interactions energy: -61.735 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.186 local terms energy: -86.372523 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -12.264 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -145.637901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.637901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.637901 (E_RNA) where: Base-Base interactions energy: -59.357 where: short stacking energy: -59.357 Base-Backbone interact. energy: -0.071 local terms energy: -86.210478 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -16.355 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -136.229794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.229794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.229794 (E_RNA) where: Base-Base interactions energy: -60.236 where: short stacking energy: -56.008 Base-Backbone interact. energy: -0.140 local terms energy: -75.854024 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -10.855 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: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -118.452331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.452331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.452331 (E_RNA) where: Base-Base interactions energy: -56.035 where: short stacking energy: -54.877 Base-Backbone interact. energy: -1.275 local terms energy: -61.142481 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -107.411780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.411780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.411780 (E_RNA) where: Base-Base interactions energy: -56.071 where: short stacking energy: -45.445 Base-Backbone interact. energy: -0.125 local terms energy: -51.215474 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -2.273 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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -264.959013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.959013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.959013 (E_RNA) where: Base-Base interactions energy: -154.179 where: short stacking energy: -102.526 Base-Backbone interact. energy: -0.507 local terms energy: -110.272548 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -272.519816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.519816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.519816 (E_RNA) where: Base-Base interactions energy: -171.129 where: short stacking energy: -108.187 Base-Backbone interact. energy: -0.042 local terms energy: -101.349629 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -233.130552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.130552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.130552 (E_RNA) where: Base-Base interactions energy: -140.836 where: short stacking energy: -103.882 Base-Backbone interact. energy: -0.141 local terms energy: -92.154504 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -213.439953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.439953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.439953 (E_RNA) where: Base-Base interactions energy: -124.613 where: short stacking energy: -83.590 Base-Backbone interact. energy: -0.047 local terms energy: -88.780022 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -144.678817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.678817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.678817 (E_RNA) where: Base-Base interactions energy: -58.933 where: short stacking energy: -58.709 Base-Backbone interact. energy: -0.581 local terms energy: -85.165166 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -212.027459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.027459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.027459 (E_RNA) where: Base-Base interactions energy: -124.663 where: short stacking energy: -96.256 Base-Backbone interact. energy: -0.130 local terms energy: -87.234553 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -165.163609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.163609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.163609 (E_RNA) where: Base-Base interactions energy: -85.428 where: short stacking energy: -56.571 Base-Backbone interact. energy: -0.721 local terms energy: -79.014697 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -133.981329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.981329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.981329 (E_RNA) where: Base-Base interactions energy: -57.899 where: short stacking energy: -56.666 Base-Backbone interact. energy: -0.075 local terms energy: -76.007246 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -1.876 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -123.277740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.277740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.277740 (E_RNA) where: Base-Base interactions energy: -48.838 where: short stacking energy: -48.277 Base-Backbone interact. energy: -0.566 local terms energy: -73.873962 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -8.890 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -108.202604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.202604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.202604 (E_RNA) where: Base-Base interactions energy: -44.637 where: short stacking energy: -41.804 Base-Backbone interact. energy: -0.475 local terms energy: -63.089816 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -10.402 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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -260.356045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.356045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.356045 (E_RNA) where: Base-Base interactions energy: -158.634 where: short stacking energy: -98.520 Base-Backbone interact. energy: -0.143 local terms energy: -101.578864 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -266.835257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.835257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.835257 (E_RNA) where: Base-Base interactions energy: -175.036 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.278 local terms energy: -91.520800 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -234.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.612623 (E_RNA) where: Base-Base interactions energy: -135.396 where: short stacking energy: -97.206 Base-Backbone interact. energy: -1.118 local terms energy: -98.098310 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -215.933300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.933300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.933300 (E_RNA) where: Base-Base interactions energy: -127.642 where: short stacking energy: -92.632 Base-Backbone interact. energy: 0.999 local terms energy: -89.289945 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -162.116333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.116333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.116333 (E_RNA) where: Base-Base interactions energy: -73.804 where: short stacking energy: -56.465 Base-Backbone interact. energy: -0.211 local terms energy: -88.100436 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -203.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.586396 (E_RNA) where: Base-Base interactions energy: -115.716 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.048 local terms energy: -87.823010 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -15.583 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -205.620611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.620611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.620611 (E_RNA) where: Base-Base interactions energy: -117.220 where: short stacking energy: -85.405 Base-Backbone interact. energy: 2.322 local terms energy: -90.722294 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -16.825 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -142.764623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.764623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.764623 (E_RNA) where: Base-Base interactions energy: -61.696 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.102 local terms energy: -80.966833 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -124.523286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.523286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.523286 (E_RNA) where: Base-Base interactions energy: -60.802 where: short stacking energy: -58.077 Base-Backbone interact. energy: 0.271 local terms energy: -63.992329 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -105.379958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.379958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.379958 (E_RNA) where: Base-Base interactions energy: -46.679 where: short stacking energy: -40.011 Base-Backbone interact. energy: -0.188 local terms energy: -58.512657 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -0.136 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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -289.400396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.400396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.400396 (E_RNA) where: Base-Base interactions energy: -177.636 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.007 local terms energy: -111.757495 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -242.573499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.573499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.573499 (E_RNA) where: Base-Base interactions energy: -140.274 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.002 local terms energy: -102.297482 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -240.897870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.897870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.897870 (E_RNA) where: Base-Base interactions energy: -148.204 where: short stacking energy: -98.145 Base-Backbone interact. energy: -0.022 local terms energy: -92.672081 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -221.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.776137 (E_RNA) where: Base-Base interactions energy: -124.085 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.156 local terms energy: -97.534450 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -206.135529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.135529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.135529 (E_RNA) where: Base-Base interactions energy: -122.884 where: short stacking energy: -93.174 Base-Backbone interact. energy: 1.800 local terms energy: -85.051470 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -150.805614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.805614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.805614 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.036 local terms energy: -85.387140 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -195.596769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.596769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.596769 (E_RNA) where: Base-Base interactions energy: -117.247 where: short stacking energy: -80.144 Base-Backbone interact. energy: 0.625 local terms energy: -78.974342 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -126.901515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.901515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.901515 (E_RNA) where: Base-Base interactions energy: -62.978 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.385 local terms energy: -63.538102 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -5.074 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -127.594456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.594456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.594456 (E_RNA) where: Base-Base interactions energy: -53.269 where: short stacking energy: -46.357 Base-Backbone interact. energy: -0.317 local terms energy: -74.008635 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -5.577 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -107.622456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.622456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.622456 (E_RNA) where: Base-Base interactions energy: -52.532 where: short stacking energy: -50.730 Base-Backbone interact. energy: -0.160 local terms energy: -54.930472 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -289.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.335155 (E_RNA) where: Base-Base interactions energy: -185.033 where: short stacking energy: -101.245 Base-Backbone interact. energy: 0.330 local terms energy: -104.632339 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -15.356 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -252.617303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.617303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.617303 (E_RNA) where: Base-Base interactions energy: -143.853 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.014 local terms energy: -108.750620 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -212.478749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.478749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.478749 (E_RNA) where: Base-Base interactions energy: -116.047 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.106 local terms energy: -96.325061 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -17.180 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -218.237002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.237002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237002 (E_RNA) where: Base-Base interactions energy: -125.529 where: short stacking energy: -91.118 Base-Backbone interact. energy: -0.177 local terms energy: -92.531167 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -194.609883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.609883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.609883 (E_RNA) where: Base-Base interactions energy: -103.302 where: short stacking energy: -77.234 Base-Backbone interact. energy: 0.925 local terms energy: -92.233306 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -15.872 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -187.566544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.566544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.566544 (E_RNA) where: Base-Base interactions energy: -100.233 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.139 local terms energy: -87.194199 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -148.268572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.268572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.268572 (E_RNA) where: Base-Base interactions energy: -76.396 where: short stacking energy: -71.077 Base-Backbone interact. energy: -0.098 local terms energy: -71.774589 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -119.145941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.145941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.145941 (E_RNA) where: Base-Base interactions energy: -49.654 where: short stacking energy: -47.169 Base-Backbone interact. energy: -0.552 local terms energy: -68.939928 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -139.251102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.251102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.251102 (E_RNA) where: Base-Base interactions energy: -65.890 where: short stacking energy: -54.125 Base-Backbone interact. energy: -0.129 local terms energy: -73.231682 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -10.255 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -116.386237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.386237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.386237 (E_RNA) where: Base-Base interactions energy: -57.762 where: short stacking energy: -41.533 Base-Backbone interact. energy: -0.420 local terms energy: -58.204417 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -6.503 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -253.663315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.663315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.663315 (E_RNA) where: Base-Base interactions energy: -149.551 where: short stacking energy: -111.519 Base-Backbone interact. energy: -0.106 local terms energy: -104.006680 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -27.577 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -287.531633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.531633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.531633 (E_RNA) where: Base-Base interactions energy: -180.398 where: short stacking energy: -112.151 Base-Backbone interact. energy: -0.603 local terms energy: -106.530608 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -220.812840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.812840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.812840 (E_RNA) where: Base-Base interactions energy: -128.253 where: short stacking energy: -97.472 Base-Backbone interact. energy: -0.022 local terms energy: -92.537699 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -22.022 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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -209.535475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.535475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.535475 (E_RNA) where: Base-Base interactions energy: -119.656 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.485 local terms energy: -89.394971 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -191.375901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.375901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.375901 (E_RNA) where: Base-Base interactions energy: -110.242 where: short stacking energy: -78.614 Base-Backbone interact. energy: -1.078 local terms energy: -80.055204 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -10.488 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -183.868479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.868479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.868479 (E_RNA) where: Base-Base interactions energy: -99.859 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.206 local terms energy: -83.803867 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -8.777 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: 82 Temperature: 1.200000 Total energy: -135.683650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.683650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.683650 (E_RNA) where: Base-Base interactions energy: -57.459 where: short stacking energy: -57.431 Base-Backbone interact. energy: -0.027 local terms energy: -78.197908 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -135.907375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.907375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.907375 (E_RNA) where: Base-Base interactions energy: -73.951 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.524 local terms energy: -61.432589 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -3.818 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -130.947392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.947392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.947392 (E_RNA) where: Base-Base interactions energy: -66.989 where: short stacking energy: -51.783 Base-Backbone interact. energy: -0.472 local terms energy: -63.486425 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -9.601 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -121.694506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.694506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.694506 (E_RNA) where: Base-Base interactions energy: -52.103 where: short stacking energy: -44.675 Base-Backbone interact. energy: 0.624 local terms energy: -70.215292 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -249.642123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.642123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.642123 (E_RNA) where: Base-Base interactions energy: -139.403 where: short stacking energy: -104.762 Base-Backbone interact. energy: -0.254 local terms energy: -109.984877 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -277.864244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.864244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.864244 (E_RNA) where: Base-Base interactions energy: -181.947 where: short stacking energy: -100.272 Base-Backbone interact. energy: 0.622 local terms energy: -96.538987 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -223.229534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.229534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.229534 (E_RNA) where: Base-Base interactions energy: -128.006 where: short stacking energy: -92.591 Base-Backbone interact. energy: -0.208 local terms energy: -95.015615 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -210.268071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.268071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.268071 (E_RNA) where: Base-Base interactions energy: -125.098 where: short stacking energy: -89.936 Base-Backbone interact. energy: -0.549 local terms energy: -84.621515 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -15.074 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: 83 Temperature: 1.100000 Total energy: -213.729987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.729987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.729987 (E_RNA) where: Base-Base interactions energy: -126.811 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.152 local terms energy: -86.767488 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -183.225826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.225826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.225826 (E_RNA) where: Base-Base interactions energy: -103.805 where: short stacking energy: -76.468 Base-Backbone interact. energy: -0.390 local terms energy: -79.031297 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -138.581939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581939 (E_RNA) where: Base-Base interactions energy: -70.060 where: short stacking energy: -57.113 Base-Backbone interact. energy: -0.077 local terms energy: -68.444945 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -144.072276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.072276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.072276 (E_RNA) where: Base-Base interactions energy: -65.931 where: short stacking energy: -65.931 Base-Backbone interact. energy: -0.163 local terms energy: -77.978638 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -128.622389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.622389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.622389 (E_RNA) where: Base-Base interactions energy: -59.571 where: short stacking energy: -41.079 Base-Backbone interact. energy: -0.122 local terms energy: -68.928715 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -8.556 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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -107.796173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.796173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.796173 (E_RNA) where: Base-Base interactions energy: -46.680 where: short stacking energy: -36.788 Base-Backbone interact. energy: -0.400 local terms energy: -60.716207 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -295.280467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.280467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.280467 (E_RNA) where: Base-Base interactions energy: -180.700 where: short stacking energy: -118.223 Base-Backbone interact. energy: 0.155 local terms energy: -114.735397 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -28.506 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -249.394707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.394707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.394707 (E_RNA) where: Base-Base interactions energy: -151.662 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.051 local terms energy: -97.681156 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -230.506719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.506719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.506719 (E_RNA) where: Base-Base interactions energy: -137.467 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.007 local terms energy: -93.031945 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -16.823 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -206.569795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.569795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.569795 (E_RNA) where: Base-Base interactions energy: -119.040 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.067 local terms energy: -87.463036 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -194.175484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.175484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.175484 (E_RNA) where: Base-Base interactions energy: -101.929 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.008 local terms energy: -92.239280 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -18.174 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -188.055563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.055563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.055563 (E_RNA) where: Base-Base interactions energy: -103.939 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.958 local terms energy: -83.158661 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -145.850540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.850540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.850540 (E_RNA) where: Base-Base interactions energy: -66.278 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.042 local terms energy: -79.530822 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -139.522581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.522581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.522581 (E_RNA) where: Base-Base interactions energy: -66.067 where: short stacking energy: -63.137 Base-Backbone interact. energy: -0.142 local terms energy: -73.314270 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -121.465279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.465279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.465279 (E_RNA) where: Base-Base interactions energy: -52.336 where: short stacking energy: -52.336 Base-Backbone interact. energy: -0.278 local terms energy: -68.851389 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -113.477617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.477617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.477617 (E_RNA) where: Base-Base interactions energy: -57.218 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.543 local terms energy: -55.716019 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -307.023798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.023798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.023798 (E_RNA) where: Base-Base interactions energy: -198.934 where: short stacking energy: -126.209 Base-Backbone interact. energy: 0.404 local terms energy: -108.494561 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -253.176210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.176210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.176210 (E_RNA) where: Base-Base interactions energy: -155.875 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.223 local terms energy: -97.078048 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -232.574233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.574233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.574233 (E_RNA) where: Base-Base interactions energy: -133.414 where: short stacking energy: -88.075 Base-Backbone interact. energy: -0.224 local terms energy: -98.935539 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -205.492881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.492881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.492881 (E_RNA) where: Base-Base interactions energy: -112.285 where: short stacking energy: -84.785 Base-Backbone interact. energy: -0.119 local terms energy: -93.089051 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -211.072065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.072065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.072065 (E_RNA) where: Base-Base interactions energy: -123.936 where: short stacking energy: -88.002 Base-Backbone interact. energy: -1.653 local terms energy: -85.482236 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -13.630 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: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -198.225918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.225918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.225918 (E_RNA) where: Base-Base interactions energy: -111.496 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.047 local terms energy: -86.682444 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -147.706493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.706493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.706493 (E_RNA) where: Base-Base interactions energy: -69.545 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.364 local terms energy: -77.797811 where: bonds (distance) C4'-P energy: -8.389 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -141.872670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.872670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.872670 (E_RNA) where: Base-Base interactions energy: -66.714 where: short stacking energy: -56.165 Base-Backbone interact. energy: 0.835 local terms energy: -75.993613 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -130.947528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.947528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.947528 (E_RNA) where: Base-Base interactions energy: -58.954 where: short stacking energy: -58.626 Base-Backbone interact. energy: -0.207 local terms energy: -71.786960 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -117.568174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.568174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.568174 (E_RNA) where: Base-Base interactions energy: -57.599 where: short stacking energy: -38.928 Base-Backbone interact. energy: -0.349 local terms energy: -59.619971 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -283.937926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.937926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.937926 (E_RNA) where: Base-Base interactions energy: -177.929 where: short stacking energy: -117.709 Base-Backbone interact. energy: 0.126 local terms energy: -106.134705 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -27.258 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -244.393800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.393800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.393800 (E_RNA) where: Base-Base interactions energy: -144.925 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.372 local terms energy: -99.096970 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -238.074900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.074900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.074900 (E_RNA) where: Base-Base interactions energy: -144.073 where: short stacking energy: -98.912 Base-Backbone interact. energy: -0.245 local terms energy: -93.757415 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -24.698 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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -214.025467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.025467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.025467 (E_RNA) where: Base-Base interactions energy: -115.293 where: short stacking energy: -78.708 Base-Backbone interact. energy: -1.477 local terms energy: -97.255918 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -207.541120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.541120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.541120 (E_RNA) where: Base-Base interactions energy: -113.604 where: short stacking energy: -80.758 Base-Backbone interact. energy: -1.249 local terms energy: -92.688177 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -18.690 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -198.460735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.460735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.460735 (E_RNA) where: Base-Base interactions energy: -113.098 where: short stacking energy: -71.028 Base-Backbone interact. energy: -0.847 local terms energy: -84.516217 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -130.406202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.406202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.406202 (E_RNA) where: Base-Base interactions energy: -63.420 where: short stacking energy: -58.324 Base-Backbone interact. energy: -0.125 local terms energy: -66.861682 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -127.162976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.162976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.162976 (E_RNA) where: Base-Base interactions energy: -52.536 where: short stacking energy: -52.356 Base-Backbone interact. energy: -0.240 local terms energy: -74.387154 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -125.334193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.334193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.334193 (E_RNA) where: Base-Base interactions energy: -64.863 where: short stacking energy: -64.863 Base-Backbone interact. energy: -0.156 local terms energy: -60.315800 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -122.638967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.638967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.638967 (E_RNA) where: Base-Base interactions energy: -52.535 where: short stacking energy: -52.378 Base-Backbone interact. energy: -0.358 local terms energy: -69.745608 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -4.409 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: 87 Temperature: 0.900000 Total energy: -294.977969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.977969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.977969 (E_RNA) where: Base-Base interactions energy: -181.255 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.070 local terms energy: -113.653011 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -26.163 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -244.177281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.177281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.177281 (E_RNA) where: Base-Base interactions energy: -144.683 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.775 local terms energy: -98.719070 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -237.076051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.076051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.076051 (E_RNA) where: Base-Base interactions energy: -143.852 where: short stacking energy: -110.005 Base-Backbone interact. energy: -0.271 local terms energy: -92.952478 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -27.323 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -203.761847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.761847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.761847 (E_RNA) where: Base-Base interactions energy: -113.800 where: short stacking energy: -73.015 Base-Backbone interact. energy: -0.945 local terms energy: -89.016844 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -12.059 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -185.207154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.207154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.207154 (E_RNA) where: Base-Base interactions energy: -105.309 where: short stacking energy: -59.278 Base-Backbone interact. energy: -0.111 local terms energy: -79.787700 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -14.505 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -183.158959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.158959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.158959 (E_RNA) where: Base-Base interactions energy: -97.983 where: short stacking energy: -70.909 Base-Backbone interact. energy: -0.120 local terms energy: -85.055661 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -147.405302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.405302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.405302 (E_RNA) where: Base-Base interactions energy: -75.856 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.856 local terms energy: -70.693516 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -138.640059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.640059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.640059 (E_RNA) where: Base-Base interactions energy: -66.230 where: short stacking energy: -51.751 Base-Backbone interact. energy: -0.266 local terms energy: -72.144269 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -130.406669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.406669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.406669 (E_RNA) where: Base-Base interactions energy: -54.853 where: short stacking energy: -43.099 Base-Backbone interact. energy: 1.017 local terms energy: -76.571089 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -125.340705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.340705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.340705 (E_RNA) where: Base-Base interactions energy: -59.921 where: short stacking energy: -59.174 Base-Backbone interact. energy: -1.048 local terms energy: -64.371298 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -2.595 tors. eta vs tors. theta energy: -8.294 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -285.941846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.941846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.941846 (E_RNA) where: Base-Base interactions energy: -168.179 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.041 local terms energy: -117.721460 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -245.915559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.915559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.915559 (E_RNA) where: Base-Base interactions energy: -149.601 where: short stacking energy: -103.758 Base-Backbone interact. energy: -0.103 local terms energy: -96.212323 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -251.453662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.453662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.453662 (E_RNA) where: Base-Base interactions energy: -151.454 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.015 local terms energy: -99.985073 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -221.929464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.929464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.929464 (E_RNA) where: Base-Base interactions energy: -128.932 where: short stacking energy: -85.544 Base-Backbone interact. energy: -0.086 local terms energy: -92.911647 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -16.781 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -224.937861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.937861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.937861 (E_RNA) where: Base-Base interactions energy: -137.182 where: short stacking energy: -75.203 Base-Backbone interact. energy: -0.550 local terms energy: -87.204988 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -191.316995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.316995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.316995 (E_RNA) where: Base-Base interactions energy: -107.466 where: short stacking energy: -79.295 Base-Backbone interact. energy: -0.168 local terms energy: -83.682945 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -144.266494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.266494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.266494 (E_RNA) where: Base-Base interactions energy: -72.780 where: short stacking energy: -54.233 Base-Backbone interact. energy: -1.089 local terms energy: -70.397576 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -136.451599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.451599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.451599 (E_RNA) where: Base-Base interactions energy: -69.895 where: short stacking energy: -50.210 Base-Backbone interact. energy: -0.281 local terms energy: -66.275479 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -136.503724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.503724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.503724 (E_RNA) where: Base-Base interactions energy: -54.680 where: short stacking energy: -54.051 Base-Backbone interact. energy: -0.063 local terms energy: -81.760772 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -14.223 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -114.657026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.657026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.657026 (E_RNA) where: Base-Base interactions energy: -48.887 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.801 local terms energy: -64.969515 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -275.938783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.938783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.938783 (E_RNA) where: Base-Base interactions energy: -168.702 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.278 local terms energy: -106.958330 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -23.270 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -250.247489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.247489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.247489 (E_RNA) where: Base-Base interactions energy: -157.328 where: short stacking energy: -108.017 Base-Backbone interact. energy: -0.652 local terms energy: -92.267633 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -232.087513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.087513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.087513 (E_RNA) where: Base-Base interactions energy: -132.390 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.131 local terms energy: -99.566456 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -15.092 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -235.158628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.158628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.158628 (E_RNA) where: Base-Base interactions energy: -143.112 where: short stacking energy: -87.041 Base-Backbone interact. energy: -1.119 local terms energy: -90.928329 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -18.063 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -205.839589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.839589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.839589 (E_RNA) where: Base-Base interactions energy: -115.877 where: short stacking energy: -87.119 Base-Backbone interact. energy: -0.693 local terms energy: -89.269585 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -183.063029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.063029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.063029 (E_RNA) where: Base-Base interactions energy: -106.332 where: short stacking energy: -71.968 Base-Backbone interact. energy: 2.139 local terms energy: -78.869990 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -14.271 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: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -125.859618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.859618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.859618 (E_RNA) where: Base-Base interactions energy: -60.112 where: short stacking energy: -59.747 Base-Backbone interact. energy: -0.056 local terms energy: -65.691352 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -133.896451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.896451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.896451 (E_RNA) where: Base-Base interactions energy: -63.392 where: short stacking energy: -59.830 Base-Backbone interact. energy: -0.052 local terms energy: -70.453212 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -117.723463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.723463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.723463 (E_RNA) where: Base-Base interactions energy: -47.663 where: short stacking energy: -40.319 Base-Backbone interact. energy: -0.184 local terms energy: -69.877079 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -5.092 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -126.378668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.378668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.378668 (E_RNA) where: Base-Base interactions energy: -68.271 where: short stacking energy: -38.590 Base-Backbone interact. energy: -0.520 local terms energy: -57.587417 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: 3.328 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -297.688933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.688933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.688933 (E_RNA) where: Base-Base interactions energy: -189.974 where: short stacking energy: -110.760 Base-Backbone interact. energy: -0.009 local terms energy: -107.706175 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -264.739516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.739516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.739516 (E_RNA) where: Base-Base interactions energy: -171.420 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.080 local terms energy: -93.239187 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -255.133008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.133008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.133008 (E_RNA) where: Base-Base interactions energy: -156.602 where: short stacking energy: -102.157 Base-Backbone interact. energy: 0.377 local terms energy: -98.907132 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -207.992053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.992053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.992053 (E_RNA) where: Base-Base interactions energy: -116.168 where: short stacking energy: -81.093 Base-Backbone interact. energy: -0.887 local terms energy: -90.936933 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -14.728 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -195.763852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.763852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.763852 (E_RNA) where: Base-Base interactions energy: -107.108 where: short stacking energy: -76.110 Base-Backbone interact. energy: -0.204 local terms energy: -88.451613 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -14.408 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -185.591760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.591760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.591760 (E_RNA) where: Base-Base interactions energy: -108.937 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.159 local terms energy: -76.495326 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -160.659108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.659108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.659108 (E_RNA) where: Base-Base interactions energy: -75.232 where: short stacking energy: -73.443 Base-Backbone interact. energy: -0.369 local terms energy: -85.057768 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -18.824 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -135.210144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.210144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.210144 (E_RNA) where: Base-Base interactions energy: -59.683 where: short stacking energy: -55.524 Base-Backbone interact. energy: 0.644 local terms energy: -76.170726 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -128.358337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.358337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.358337 (E_RNA) where: Base-Base interactions energy: -54.973 where: short stacking energy: -53.361 Base-Backbone interact. energy: -0.360 local terms energy: -73.024703 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -129.398409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.398409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.398409 (E_RNA) where: Base-Base interactions energy: -61.110 where: short stacking energy: -58.775 Base-Backbone interact. energy: -0.465 local terms energy: -67.823226 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -304.040702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.040702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.040702 (E_RNA) where: Base-Base interactions energy: -191.944 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.000 local terms energy: -112.096264 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -257.768666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.768666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.768666 (E_RNA) where: Base-Base interactions energy: -161.873 where: short stacking energy: -114.144 Base-Backbone interact. energy: -0.046 local terms energy: -95.849531 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -270.255148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.255148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.255148 (E_RNA) where: Base-Base interactions energy: -168.968 where: short stacking energy: -111.210 Base-Backbone interact. energy: -0.930 local terms energy: -100.357320 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -225.110129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.110129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.110129 (E_RNA) where: Base-Base interactions energy: -122.108 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.043 local terms energy: -102.959215 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -195.585088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.585088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.585088 (E_RNA) where: Base-Base interactions energy: -109.402 where: short stacking energy: -74.110 Base-Backbone interact. energy: -0.242 local terms energy: -85.940290 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -195.471146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.471146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.471146 (E_RNA) where: Base-Base interactions energy: -116.230 where: short stacking energy: -78.751 Base-Backbone interact. energy: -0.192 local terms energy: -79.048849 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -130.269599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.269599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.269599 (E_RNA) where: Base-Base interactions energy: -55.759 where: short stacking energy: -54.357 Base-Backbone interact. energy: 0.253 local terms energy: -74.763285 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -124.333443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.333443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.333443 (E_RNA) where: Base-Base interactions energy: -50.862 where: short stacking energy: -50.862 Base-Backbone interact. energy: -0.129 local terms energy: -73.342852 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -131.716288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.716288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.716288 (E_RNA) where: Base-Base interactions energy: -68.475 where: short stacking energy: -63.893 Base-Backbone interact. energy: -0.377 local terms energy: -62.864604 where: bonds (distance) C4'-P energy: -5.058 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -11.532 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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -105.975011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.975011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.975011 (E_RNA) where: Base-Base interactions energy: -38.921 where: short stacking energy: -36.242 Base-Backbone interact. energy: -0.237 local terms energy: -66.816635 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.809 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -288.117083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.117083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.117083 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -114.791 Base-Backbone interact. energy: -0.358 local terms energy: -108.594978 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -257.532947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.532947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.532947 (E_RNA) where: Base-Base interactions energy: -145.198 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.837 local terms energy: -111.498336 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -26.777 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -234.660621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.660621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.660621 (E_RNA) where: Base-Base interactions energy: -136.892 where: short stacking energy: -99.211 Base-Backbone interact. energy: -0.061 local terms energy: -97.707277 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -21.466 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: 92 Temperature: 1.050000 Total energy: -250.638858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.638858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.638858 (E_RNA) where: Base-Base interactions energy: -161.398 where: short stacking energy: -88.276 Base-Backbone interact. energy: -0.116 local terms energy: -89.125795 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -19.175 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -220.758357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.758357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.758357 (E_RNA) where: Base-Base interactions energy: -127.978 where: short stacking energy: -96.100 Base-Backbone interact. energy: -0.256 local terms energy: -92.524594 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -23.305 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -205.106901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.106901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.106901 (E_RNA) where: Base-Base interactions energy: -113.938 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.014 local terms energy: -91.154848 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -16.592 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: 92 Temperature: 1.200000 Total energy: -135.686373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.686373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.686373 (E_RNA) where: Base-Base interactions energy: -59.707 where: short stacking energy: -59.356 Base-Backbone interact. energy: 0.014 local terms energy: -75.993485 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -132.021916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.021916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021916 (E_RNA) where: Base-Base interactions energy: -66.784 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.127 local terms energy: -65.110752 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -117.036679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.036679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.036679 (E_RNA) where: Base-Base interactions energy: -54.134 where: short stacking energy: -44.307 Base-Backbone interact. energy: -0.147 local terms energy: -62.755717 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -118.752798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.752798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.752798 (E_RNA) where: Base-Base interactions energy: -51.402 where: short stacking energy: -48.149 Base-Backbone interact. energy: -0.777 local terms energy: -66.574176 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -294.007878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.007878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.007878 (E_RNA) where: Base-Base interactions energy: -184.346 where: short stacking energy: -117.029 Base-Backbone interact. energy: 2.509 local terms energy: -112.171221 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -243.265726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.265726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.265726 (E_RNA) where: Base-Base interactions energy: -144.907 where: short stacking energy: -109.369 Base-Backbone interact. energy: -0.590 local terms energy: -97.769135 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -232.108208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.108208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.108208 (E_RNA) where: Base-Base interactions energy: -135.057 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.002 local terms energy: -97.049095 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -17.850 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -190.486711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.486711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.486711 (E_RNA) where: Base-Base interactions energy: -103.975 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.559 local terms energy: -85.952699 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -213.202459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.202459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.202459 (E_RNA) where: Base-Base interactions energy: -119.523 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.251 local terms energy: -93.427755 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -192.276825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.276825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.276825 (E_RNA) where: Base-Base interactions energy: -110.844 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.209 local terms energy: -81.223808 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -158.556403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.556403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.556403 (E_RNA) where: Base-Base interactions energy: -88.659 where: short stacking energy: -54.837 Base-Backbone interact. energy: -0.169 local terms energy: -69.728304 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -133.411658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.411658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.411658 (E_RNA) where: Base-Base interactions energy: -61.397 where: short stacking energy: -55.431 Base-Backbone interact. energy: -0.250 local terms energy: -71.763879 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -129.727918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.727918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.727918 (E_RNA) where: Base-Base interactions energy: -57.744 where: short stacking energy: -55.269 Base-Backbone interact. energy: -0.156 local terms energy: -71.827540 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -114.367483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.367483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.367483 (E_RNA) where: Base-Base interactions energy: -51.884 where: short stacking energy: -51.884 Base-Backbone interact. energy: -0.165 local terms energy: -62.318030 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -296.594423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.594423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.594423 (E_RNA) where: Base-Base interactions energy: -183.125 where: short stacking energy: -119.609 Base-Backbone interact. energy: -1.245 local terms energy: -112.223834 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -246.244755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.244755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.244755 (E_RNA) where: Base-Base interactions energy: -141.091 where: short stacking energy: -100.047 Base-Backbone interact. energy: 0.578 local terms energy: -105.731418 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -233.321097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.321097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.321097 (E_RNA) where: Base-Base interactions energy: -133.510 where: short stacking energy: -93.990 Base-Backbone interact. energy: -1.276 local terms energy: -98.534394 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -207.326073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.326073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.326073 (E_RNA) where: Base-Base interactions energy: -116.218 where: short stacking energy: -86.960 Base-Backbone interact. energy: -0.002 local terms energy: -91.106053 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -200.561359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.561359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.561359 (E_RNA) where: Base-Base interactions energy: -113.932 where: short stacking energy: -81.403 Base-Backbone interact. energy: -1.293 local terms energy: -85.336248 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -197.410558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.410558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.410558 (E_RNA) where: Base-Base interactions energy: -106.870 where: short stacking energy: -71.951 Base-Backbone interact. energy: -1.043 local terms energy: -89.497395 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -187.678380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.678380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.678380 (E_RNA) where: Base-Base interactions energy: -104.519 where: short stacking energy: -69.033 Base-Backbone interact. energy: -0.713 local terms energy: -82.446705 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -14.107 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -136.797685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.797685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.797685 (E_RNA) where: Base-Base interactions energy: -60.189 where: short stacking energy: -60.189 Base-Backbone interact. energy: 3.689 local terms energy: -80.297528 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -116.774268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774268 (E_RNA) where: Base-Base interactions energy: -39.842 where: short stacking energy: -36.329 Base-Backbone interact. energy: -0.437 local terms energy: -76.495408 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -117.276320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.276320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.276320 (E_RNA) where: Base-Base interactions energy: -49.311 where: short stacking energy: -44.383 Base-Backbone interact. energy: -0.188 local terms energy: -67.777535 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -272.786475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.786475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.786475 (E_RNA) where: Base-Base interactions energy: -163.101 where: short stacking energy: -99.321 Base-Backbone interact. energy: -0.586 local terms energy: -109.099387 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -240.715726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.715726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.715726 (E_RNA) where: Base-Base interactions energy: -143.844 where: short stacking energy: -105.167 Base-Backbone interact. energy: -0.176 local terms energy: -96.695515 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -252.014119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.014119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.014119 (E_RNA) where: Base-Base interactions energy: -148.982 where: short stacking energy: -101.019 Base-Backbone interact. energy: 0.025 local terms energy: -103.056788 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -210.203206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.203206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.203206 (E_RNA) where: Base-Base interactions energy: -127.043 where: short stacking energy: -86.687 Base-Backbone interact. energy: -0.489 local terms energy: -82.671148 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -199.698079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.698079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.698079 (E_RNA) where: Base-Base interactions energy: -110.335 where: short stacking energy: -87.537 Base-Backbone interact. energy: -0.123 local terms energy: -89.239599 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -18.554 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -203.552972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.552972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.552972 (E_RNA) where: Base-Base interactions energy: -113.368 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.299 local terms energy: -89.886019 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -180.736166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.736166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.736166 (E_RNA) where: Base-Base interactions energy: -103.759 where: short stacking energy: -67.732 Base-Backbone interact. energy: 0.596 local terms energy: -77.573610 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -12.550 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -144.953952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.953952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.953952 (E_RNA) where: Base-Base interactions energy: -65.654 where: short stacking energy: -63.257 Base-Backbone interact. energy: 0.988 local terms energy: -80.288010 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -11.385 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -122.799694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.799694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.799694 (E_RNA) where: Base-Base interactions energy: -65.055 where: short stacking energy: -47.242 Base-Backbone interact. energy: 0.761 local terms energy: -58.506452 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -130.119492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.119492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.119492 (E_RNA) where: Base-Base interactions energy: -62.026 where: short stacking energy: -58.378 Base-Backbone interact. energy: 0.442 local terms energy: -68.535222 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -7.228 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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -255.141053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.141053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.141053 (E_RNA) where: Base-Base interactions energy: -148.435 where: short stacking energy: -105.677 Base-Backbone interact. energy: 0.240 local terms energy: -106.945911 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -24.476 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -280.658341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.658341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658341 (E_RNA) where: Base-Base interactions energy: -169.427 where: short stacking energy: -102.945 Base-Backbone interact. energy: -0.019 local terms energy: -111.212829 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -25.697 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -270.217613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.217613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.217613 (E_RNA) where: Base-Base interactions energy: -155.541 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.600 local terms energy: -114.077080 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -201.754234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.754234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.754234 (E_RNA) where: Base-Base interactions energy: -120.359 where: short stacking energy: -75.867 Base-Backbone interact. energy: -0.142 local terms energy: -81.252845 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -207.478444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.478444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.478444 (E_RNA) where: Base-Base interactions energy: -124.255 where: short stacking energy: -88.309 Base-Backbone interact. energy: -0.016 local terms energy: -83.207048 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -186.223948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.223948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.223948 (E_RNA) where: Base-Base interactions energy: -108.607 where: short stacking energy: -72.474 Base-Backbone interact. energy: -0.111 local terms energy: -77.505732 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -154.549263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.549263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.549263 (E_RNA) where: Base-Base interactions energy: -73.804 where: short stacking energy: -69.279 Base-Backbone interact. energy: -0.023 local terms energy: -80.722293 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -189.589847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.589847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.589847 (E_RNA) where: Base-Base interactions energy: -118.518 where: short stacking energy: -69.297 Base-Backbone interact. energy: 0.489 local terms energy: -71.560848 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -5.771 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: 96 Temperature: 1.300000 Total energy: -129.521476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.521476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.521476 (E_RNA) where: Base-Base interactions energy: -64.575 where: short stacking energy: -60.862 Base-Backbone interact. energy: -0.106 local terms energy: -64.839972 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -108.314975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.314975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.314975 (E_RNA) where: Base-Base interactions energy: -47.763 where: short stacking energy: -44.797 Base-Backbone interact. energy: 0.620 local terms energy: -61.171357 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -249.097668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.097668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.097668 (E_RNA) where: Base-Base interactions energy: -150.828 where: short stacking energy: -111.462 Base-Backbone interact. energy: 0.729 local terms energy: -98.999190 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -25.304 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -272.199743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.199743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.199743 (E_RNA) where: Base-Base interactions energy: -169.939 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.056 local terms energy: -102.204313 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -232.422884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.422884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.422884 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -87.500 Base-Backbone interact. energy: -0.558 local terms energy: -96.141781 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -208.530829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.530829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.530829 (E_RNA) where: Base-Base interactions energy: -126.938 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.062 local terms energy: -81.530755 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -15.279 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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -213.362688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.362688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.362688 (E_RNA) where: Base-Base interactions energy: -123.641 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.113 local terms energy: -89.609084 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -20.495 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -201.307827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.307827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.307827 (E_RNA) where: Base-Base interactions energy: -107.884 where: short stacking energy: -81.389 Base-Backbone interact. energy: 1.635 local terms energy: -95.058683 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -149.778628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.778628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.778628 (E_RNA) where: Base-Base interactions energy: -79.088 where: short stacking energy: -67.544 Base-Backbone interact. energy: -0.428 local terms energy: -70.262884 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -158.298984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.298984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.298984 (E_RNA) where: Base-Base interactions energy: -89.502 where: short stacking energy: -73.262 Base-Backbone interact. energy: -0.034 local terms energy: -68.763124 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -14.247 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: 97 Temperature: 1.300000 Total energy: -132.869761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.869761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.869761 (E_RNA) where: Base-Base interactions energy: -64.392 where: short stacking energy: -64.392 Base-Backbone interact. energy: -0.021 local terms energy: -68.456654 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -109.170864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.170864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.170864 (E_RNA) where: Base-Base interactions energy: -38.465 where: short stacking energy: -33.406 Base-Backbone interact. energy: 0.057 local terms energy: -70.762670 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -1.160 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -280.303501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.303501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.303501 (E_RNA) where: Base-Base interactions energy: -179.829 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.050 local terms energy: -100.425248 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -233.399272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.399272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.399272 (E_RNA) where: Base-Base interactions energy: -129.675 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.008 local terms energy: -103.716589 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -231.648784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.648784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.648784 (E_RNA) where: Base-Base interactions energy: -127.397 where: short stacking energy: -84.183 Base-Backbone interact. energy: -0.772 local terms energy: -103.479923 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -213.814174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.814174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.814174 (E_RNA) where: Base-Base interactions energy: -122.550 where: short stacking energy: -84.781 Base-Backbone interact. energy: 0.515 local terms energy: -91.778898 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -20.785 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: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -197.242458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.242458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.242458 (E_RNA) where: Base-Base interactions energy: -109.793 where: short stacking energy: -81.328 Base-Backbone interact. energy: -0.132 local terms energy: -87.316852 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -188.146313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.146313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.146313 (E_RNA) where: Base-Base interactions energy: -106.526 where: short stacking energy: -72.843 Base-Backbone interact. energy: -0.143 local terms energy: -81.478052 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -137.210103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.210103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.210103 (E_RNA) where: Base-Base interactions energy: -64.129 where: short stacking energy: -52.153 Base-Backbone interact. energy: -0.708 local terms energy: -72.372984 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -140.351645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.351645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.351645 (E_RNA) where: Base-Base interactions energy: -61.405 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.104 local terms energy: -78.842268 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -123.284358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.284358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.284358 (E_RNA) where: Base-Base interactions energy: -48.325 where: short stacking energy: -49.813 Base-Backbone interact. energy: 0.109 local terms energy: -75.068157 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -110.557714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.557714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.557714 (E_RNA) where: Base-Base interactions energy: -46.241 where: short stacking energy: -46.048 Base-Backbone interact. energy: -0.465 local terms energy: -63.851599 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -283.737037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.737037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.737037 (E_RNA) where: Base-Base interactions energy: -180.411 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.150 local terms energy: -103.175574 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -240.784134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.784134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.784134 (E_RNA) where: Base-Base interactions energy: -134.598 where: short stacking energy: -98.670 Base-Backbone interact. energy: -1.636 local terms energy: -104.549845 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -26.866 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: 99 Temperature: 1.000000 Total energy: -229.716481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.716481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.716481 (E_RNA) where: Base-Base interactions energy: -137.894 where: short stacking energy: -92.102 Base-Backbone interact. energy: 0.263 local terms energy: -92.085216 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -215.540755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.540755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.540755 (E_RNA) where: Base-Base interactions energy: -120.067 where: short stacking energy: -81.852 Base-Backbone interact. energy: -0.755 local terms energy: -94.718887 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -15.391 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -174.214690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.214690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.214690 (E_RNA) where: Base-Base interactions energy: -96.989 where: short stacking energy: -64.237 Base-Backbone interact. energy: 0.154 local terms energy: -77.379909 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -177.664890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.664890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.664890 (E_RNA) where: Base-Base interactions energy: -100.067 where: short stacking energy: -69.108 Base-Backbone interact. energy: -0.103 local terms energy: -77.495536 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -130.891683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.891683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.891683 (E_RNA) where: Base-Base interactions energy: -64.777 where: short stacking energy: -48.999 Base-Backbone interact. energy: 0.973 local terms energy: -67.087557 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -7.406 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -124.393097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.393097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.393097 (E_RNA) where: Base-Base interactions energy: -49.632 where: short stacking energy: -50.632 Base-Backbone interact. energy: -1.138 local terms energy: -73.623108 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -131.065734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.065734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.065734 (E_RNA) where: Base-Base interactions energy: -67.554 where: short stacking energy: -62.257 Base-Backbone interact. energy: -0.403 local terms energy: -63.109010 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -119.542441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.542441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.542441 (E_RNA) where: Base-Base interactions energy: -50.276 where: short stacking energy: -48.707 Base-Backbone interact. energy: 0.277 local terms energy: -69.542872 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -292.523865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.523865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.523865 (E_RNA) where: Base-Base interactions energy: -183.461 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.043 local terms energy: -109.019816 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -26.422 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -242.880367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.880367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.880367 (E_RNA) where: Base-Base interactions energy: -143.055 where: short stacking energy: -107.568 Base-Backbone interact. energy: -0.058 local terms energy: -99.766758 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -228.085198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.085198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.085198 (E_RNA) where: Base-Base interactions energy: -126.675 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.072 local terms energy: -101.337581 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -232.887677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.887677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.887677 (E_RNA) where: Base-Base interactions energy: -128.571 where: short stacking energy: -96.364 Base-Backbone interact. energy: -0.238 local terms energy: -104.078570 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -186.881034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.881034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.881034 (E_RNA) where: Base-Base interactions energy: -106.498 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.191 local terms energy: -80.192512 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -151.554998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.554998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.554998 (E_RNA) where: Base-Base interactions energy: -70.808 where: short stacking energy: -66.960 Base-Backbone interact. energy: 0.160 local terms energy: -80.906979 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -145.803380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.803380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.803380 (E_RNA) where: Base-Base interactions energy: -62.854 where: short stacking energy: -53.601 Base-Backbone interact. energy: -0.952 local terms energy: -81.997807 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -127.836435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.836435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.836435 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -48.894 Base-Backbone interact. energy: -0.682 local terms energy: -78.260248 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -121.479162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.479162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.479162 (E_RNA) where: Base-Base interactions energy: -56.915 where: short stacking energy: -50.131 Base-Backbone interact. energy: -0.092 local terms energy: -64.471791 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -6.823 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -108.828001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.828001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.828001 (E_RNA) where: Base-Base interactions energy: -45.982 where: short stacking energy: -38.556 Base-Backbone interact. energy: -0.572 local terms energy: -62.274255 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -298.049075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.049075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.049075 (E_RNA) where: Base-Base interactions energy: -190.682 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.003 local terms energy: -107.363893 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -242.350082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.350082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.350082 (E_RNA) where: Base-Base interactions energy: -134.314 where: short stacking energy: -100.203 Base-Backbone interact. energy: -0.038 local terms energy: -107.998088 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -236.504482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.504482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.504482 (E_RNA) where: Base-Base interactions energy: -144.359 where: short stacking energy: -107.967 Base-Backbone interact. energy: -0.030 local terms energy: -92.115473 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -229.538522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.538522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.538522 (E_RNA) where: Base-Base interactions energy: -134.167 where: short stacking energy: -90.455 Base-Backbone interact. energy: -0.105 local terms energy: -95.266405 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -23.532 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -199.373458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.373458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.373458 (E_RNA) where: Base-Base interactions energy: -113.416 where: short stacking energy: -80.024 Base-Backbone interact. energy: -0.189 local terms energy: -85.768378 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -158.574309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.574309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.574309 (E_RNA) where: Base-Base interactions energy: -70.243 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.682 local terms energy: -87.648953 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -157.070141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.070141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.070141 (E_RNA) where: Base-Base interactions energy: -75.564 where: short stacking energy: -72.123 Base-Backbone interact. energy: -0.136 local terms energy: -81.370119 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -10.676 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -137.556423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.556423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.556423 (E_RNA) where: Base-Base interactions energy: -64.971 where: short stacking energy: -56.894 Base-Backbone interact. energy: -0.148 local terms energy: -72.438215 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -120.920280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.920280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.920280 (E_RNA) where: Base-Base interactions energy: -48.669 where: short stacking energy: -48.547 Base-Backbone interact. energy: -0.439 local terms energy: -71.812027 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -140.874257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.874257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.874257 (E_RNA) where: Base-Base interactions energy: -72.160 where: short stacking energy: -70.673 Base-Backbone interact. energy: 0.964 local terms energy: -69.677845 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -297.982503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.982503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.982503 (E_RNA) where: Base-Base interactions energy: -189.553 where: short stacking energy: -115.815 Base-Backbone interact. energy: -0.426 local terms energy: -108.003036 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -240.178186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.178186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.178186 (E_RNA) where: Base-Base interactions energy: -140.359 where: short stacking energy: -99.661 Base-Backbone interact. energy: -0.179 local terms energy: -99.640891 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -247.946656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.946656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.946656 (E_RNA) where: Base-Base interactions energy: -146.620 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.030 local terms energy: -101.297464 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -24.567 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -214.463686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.463686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.463686 (E_RNA) where: Base-Base interactions energy: -124.939 where: short stacking energy: -90.336 Base-Backbone interact. energy: -0.190 local terms energy: -89.334622 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -194.703435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.703435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.703435 (E_RNA) where: Base-Base interactions energy: -110.604 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.095 local terms energy: -84.003950 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -154.790715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.790715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.790715 (E_RNA) where: Base-Base interactions energy: -68.217 where: short stacking energy: -68.196 Base-Backbone interact. energy: -0.011 local terms energy: -86.562467 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -127.453993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.453993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.453993 (E_RNA) where: Base-Base interactions energy: -60.543 where: short stacking energy: -60.829 Base-Backbone interact. energy: 1.662 local terms energy: -68.572829 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -126.635632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.635632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.635632 (E_RNA) where: Base-Base interactions energy: -55.479 where: short stacking energy: -40.071 Base-Backbone interact. energy: -0.181 local terms energy: -70.976013 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -107.182755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.182755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.182755 (E_RNA) where: Base-Base interactions energy: -42.835 where: short stacking energy: -30.183 Base-Backbone interact. energy: -0.440 local terms energy: -63.907879 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: 1.512 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: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -110.266097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.266097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.266097 (E_RNA) where: Base-Base interactions energy: -42.488 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.286 local terms energy: -67.492347 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -7.928 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -288.104205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.104205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.104205 (E_RNA) where: Base-Base interactions energy: -178.140 where: short stacking energy: -107.304 Base-Backbone interact. energy: 0.081 local terms energy: -110.045647 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -248.214753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.214753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.214753 (E_RNA) where: Base-Base interactions energy: -139.627 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.076 local terms energy: -108.512519 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -237.086416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.086416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.086416 (E_RNA) where: Base-Base interactions energy: -139.885 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.033 local terms energy: -97.168121 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -210.218243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.218243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.218243 (E_RNA) where: Base-Base interactions energy: -116.140 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.019 local terms energy: -94.058922 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -20.758 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -187.424020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.424020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.424020 (E_RNA) where: Base-Base interactions energy: -102.960 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.378 local terms energy: -84.086553 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -9.132 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -146.196319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.196319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.196319 (E_RNA) where: Base-Base interactions energy: -71.190 where: short stacking energy: -66.707 Base-Backbone interact. energy: -0.798 local terms energy: -74.208559 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -6.544 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -148.602819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.602819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.602819 (E_RNA) where: Base-Base interactions energy: -74.985 where: short stacking energy: -55.652 Base-Backbone interact. energy: 1.491 local terms energy: -75.109035 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -131.839093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.839093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.839093 (E_RNA) where: Base-Base interactions energy: -61.727 where: short stacking energy: -58.024 Base-Backbone interact. energy: -0.625 local terms energy: -69.487286 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -116.688630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.688630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.688630 (E_RNA) where: Base-Base interactions energy: -44.369 where: short stacking energy: -44.369 Base-Backbone interact. energy: 0.570 local terms energy: -72.889622 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -120.325264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.325264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.325264 (E_RNA) where: Base-Base interactions energy: -64.436 where: short stacking energy: -39.851 Base-Backbone interact. energy: -0.671 local terms energy: -55.217956 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: 7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -282.050408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.050408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.050408 (E_RNA) where: Base-Base interactions energy: -179.365 where: short stacking energy: -98.537 Base-Backbone interact. energy: -0.213 local terms energy: -102.472665 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -245.714626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.714626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.714626 (E_RNA) where: Base-Base interactions energy: -139.995 where: short stacking energy: -109.394 Base-Backbone interact. energy: 1.676 local terms energy: -107.395252 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -247.358724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.358724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.358724 (E_RNA) where: Base-Base interactions energy: -143.714 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.011 local terms energy: -103.634407 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -220.782701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.782701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.782701 (E_RNA) where: Base-Base interactions energy: -120.276 where: short stacking energy: -87.420 Base-Backbone interact. energy: 0.402 local terms energy: -100.908277 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -186.589122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.589122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.589122 (E_RNA) where: Base-Base interactions energy: -98.674 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.088 local terms energy: -87.826731 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -11.767 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -162.600092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.600092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.600092 (E_RNA) where: Base-Base interactions energy: -76.864 where: short stacking energy: -73.450 Base-Backbone interact. energy: -0.002 local terms energy: -85.734071 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -15.030 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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -142.616266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.616266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.616266 (E_RNA) where: Base-Base interactions energy: -72.161 where: short stacking energy: -52.553 Base-Backbone interact. energy: -0.171 local terms energy: -70.283686 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -140.631970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.631970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.631970 (E_RNA) where: Base-Base interactions energy: -71.808 where: short stacking energy: -57.807 Base-Backbone interact. energy: 0.533 local terms energy: -69.357563 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -122.107601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.107601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.107601 (E_RNA) where: Base-Base interactions energy: -61.536 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.269 local terms energy: -60.302951 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -118.878331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.878331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.878331 (E_RNA) where: Base-Base interactions energy: -54.602 where: short stacking energy: -32.241 Base-Backbone interact. energy: -0.600 local terms energy: -63.676030 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -282.302588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.302588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.302588 (E_RNA) where: Base-Base interactions energy: -178.405 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.346 local terms energy: -103.551505 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -26.136 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -258.301226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.301226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.301226 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.002 local terms energy: -106.640858 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -239.825517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.825517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.825517 (E_RNA) where: Base-Base interactions energy: -139.600 where: short stacking energy: -91.331 Base-Backbone interact. energy: 0.313 local terms energy: -100.538246 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -219.749896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.749896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.749896 (E_RNA) where: Base-Base interactions energy: -126.934 where: short stacking energy: -98.050 Base-Backbone interact. energy: 0.920 local terms energy: -93.736365 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -22.867 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -203.151922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.151922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.151922 (E_RNA) where: Base-Base interactions energy: -112.230 where: short stacking energy: -80.331 Base-Backbone interact. energy: 1.352 local terms energy: -92.273787 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -138.570552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.570552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.570552 (E_RNA) where: Base-Base interactions energy: -59.736 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.107 local terms energy: -78.727675 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -9.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -135.586155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.586155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.586155 (E_RNA) where: Base-Base interactions energy: -55.723 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.149 local terms energy: -79.713890 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -154.182193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.182193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.182193 (E_RNA) where: Base-Base interactions energy: -75.443 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.310 local terms energy: -78.429697 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -134.937007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.937007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.937007 (E_RNA) where: Base-Base interactions energy: -67.547 where: short stacking energy: -55.149 Base-Backbone interact. energy: -0.153 local terms energy: -67.236760 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -4.458 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -117.420723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.420723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.420723 (E_RNA) where: Base-Base interactions energy: -43.326 where: short stacking energy: -38.824 Base-Backbone interact. energy: 0.184 local terms energy: -74.278508 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -13.525 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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -280.468527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.468527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.468527 (E_RNA) where: Base-Base interactions energy: -170.421 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.049 local terms energy: -109.998785 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -27.008 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -247.070135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.070135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.070135 (E_RNA) where: Base-Base interactions energy: -136.661 where: short stacking energy: -109.748 Base-Backbone interact. energy: -0.598 local terms energy: -109.810818 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -241.149989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.149989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.149989 (E_RNA) where: Base-Base interactions energy: -148.897 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.088 local terms energy: -92.165052 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -205.308978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.308978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.308978 (E_RNA) where: Base-Base interactions energy: -111.936 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.128 local terms energy: -93.244574 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -195.758975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.758975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.758975 (E_RNA) where: Base-Base interactions energy: -100.412 where: short stacking energy: -73.141 Base-Backbone interact. energy: -0.523 local terms energy: -94.824045 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -172.438735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.438735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.438735 (E_RNA) where: Base-Base interactions energy: -83.487 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.120 local terms energy: -88.832083 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -146.356355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.356355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.356355 (E_RNA) where: Base-Base interactions energy: -75.352 where: short stacking energy: -66.075 Base-Backbone interact. energy: -0.206 local terms energy: -70.798751 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -118.579378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.579378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.579378 (E_RNA) where: Base-Base interactions energy: -51.615 where: short stacking energy: -51.078 Base-Backbone interact. energy: -0.556 local terms energy: -66.408306 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -120.055936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.055936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.055936 (E_RNA) where: Base-Base interactions energy: -46.262 where: short stacking energy: -38.283 Base-Backbone interact. energy: -0.174 local terms energy: -73.619328 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -128.287393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.287393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.287393 (E_RNA) where: Base-Base interactions energy: -67.908 where: short stacking energy: -36.753 Base-Backbone interact. energy: 1.180 local terms energy: -61.559551 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: 3.630 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: 107 Temperature: 0.900000 Total energy: -283.582027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.582027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.582027 (E_RNA) where: Base-Base interactions energy: -181.906 where: short stacking energy: -111.641 Base-Backbone interact. energy: -0.122 local terms energy: -101.553219 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -257.399605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.399605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.399605 (E_RNA) where: Base-Base interactions energy: -151.217 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.178 local terms energy: -106.004887 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -28.432 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -231.759601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.759601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.759601 (E_RNA) where: Base-Base interactions energy: -127.039 where: short stacking energy: -98.607 Base-Backbone interact. energy: -0.107 local terms energy: -104.613550 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -17.795 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -215.766135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.766135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.766135 (E_RNA) where: Base-Base interactions energy: -128.708 where: short stacking energy: -98.586 Base-Backbone interact. energy: -0.220 local terms energy: -86.838088 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -14.604 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -183.933067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.933067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.933067 (E_RNA) where: Base-Base interactions energy: -102.420 where: short stacking energy: -69.019 Base-Backbone interact. energy: -0.584 local terms energy: -80.929038 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -153.249329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.249329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.249329 (E_RNA) where: Base-Base interactions energy: -75.386 where: short stacking energy: -73.212 Base-Backbone interact. energy: -0.873 local terms energy: -76.990571 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -154.142670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.142670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.142670 (E_RNA) where: Base-Base interactions energy: -59.958 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.092 local terms energy: -94.092881 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -18.235 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: 107 Temperature: 1.250000 Total energy: -135.777247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.777247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.777247 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -57.318 Base-Backbone interact. energy: 0.522 local terms energy: -74.310223 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -9.274 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -118.300073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.300073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.300073 (E_RNA) where: Base-Base interactions energy: -46.718 where: short stacking energy: -43.727 Base-Backbone interact. energy: 1.857 local terms energy: -73.439331 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -141.377013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.377013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.377013 (E_RNA) where: Base-Base interactions energy: -86.463 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.384 local terms energy: -54.530018 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -0.931 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -251.702515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.702515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.702515 (E_RNA) where: Base-Base interactions energy: -150.470 where: short stacking energy: -105.674 Base-Backbone interact. energy: 0.079 local terms energy: -101.311561 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -272.934368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.934368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.934368 (E_RNA) where: Base-Base interactions energy: -171.787 where: short stacking energy: -96.359 Base-Backbone interact. energy: -0.382 local terms energy: -100.765456 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -21.852 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -220.830741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.830741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.830741 (E_RNA) where: Base-Base interactions energy: -132.713 where: short stacking energy: -94.344 Base-Backbone interact. energy: -0.002 local terms energy: -88.115935 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -17.924 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -205.361532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.361532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.361532 (E_RNA) where: Base-Base interactions energy: -124.868 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.073 local terms energy: -80.420466 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -203.101107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.101107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.101107 (E_RNA) where: Base-Base interactions energy: -120.604 where: short stacking energy: -72.031 Base-Backbone interact. energy: -0.188 local terms energy: -82.309619 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -169.399269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.399269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.399269 (E_RNA) where: Base-Base interactions energy: -79.115 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.102 local terms energy: -90.182798 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -151.568777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.568777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.568777 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -59.137 Base-Backbone interact. energy: -0.316 local terms energy: -84.616961 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -13.703 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -156.794436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.794436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.794436 (E_RNA) where: Base-Base interactions energy: -79.320 where: short stacking energy: -74.165 Base-Backbone interact. energy: -0.070 local terms energy: -77.405007 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -12.219 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -148.566564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.566564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.566564 (E_RNA) where: Base-Base interactions energy: -92.131 where: short stacking energy: -54.683 Base-Backbone interact. energy: 0.813 local terms energy: -57.248898 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -114.339100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.339100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.339100 (E_RNA) where: Base-Base interactions energy: -54.260 where: short stacking energy: -36.040 Base-Backbone interact. energy: 0.356 local terms energy: -60.435792 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -245.025117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.025117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.025117 (E_RNA) where: Base-Base interactions energy: -147.922 where: short stacking energy: -98.105 Base-Backbone interact. energy: 0.985 local terms energy: -98.087200 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -273.565103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.565103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.565103 (E_RNA) where: Base-Base interactions energy: -175.007 where: short stacking energy: -108.556 Base-Backbone interact. energy: -0.686 local terms energy: -97.871644 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -237.464512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.464512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.464512 (E_RNA) where: Base-Base interactions energy: -135.188 where: short stacking energy: -99.621 Base-Backbone interact. energy: -0.014 local terms energy: -102.262976 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -231.471554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.471554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.471554 (E_RNA) where: Base-Base interactions energy: -138.044 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.368 local terms energy: -93.059638 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -199.236995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.236995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.236995 (E_RNA) where: Base-Base interactions energy: -120.266 where: short stacking energy: -85.177 Base-Backbone interact. energy: 0.622 local terms energy: -79.593523 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -16.427 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -152.656225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.656225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.656225 (E_RNA) where: Base-Base interactions energy: -67.655 where: short stacking energy: -67.655 Base-Backbone interact. energy: -0.287 local terms energy: -84.713861 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -14.025 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -144.036908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.036908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.036908 (E_RNA) where: Base-Base interactions energy: -71.342 where: short stacking energy: -63.610 Base-Backbone interact. energy: 3.215 local terms energy: -75.909058 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -165.671883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.671883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.671883 (E_RNA) where: Base-Base interactions energy: -89.627 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.441 local terms energy: -75.603518 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -8.478 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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -116.193691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.193691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.193691 (E_RNA) where: Base-Base interactions energy: -52.907 where: short stacking energy: -39.305 Base-Backbone interact. energy: -0.376 local terms energy: -62.910603 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: 2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -130.284880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.284880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.284880 (E_RNA) where: Base-Base interactions energy: -46.520 where: short stacking energy: -45.203 Base-Backbone interact. energy: -1.021 local terms energy: -82.744262 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -9.785 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -284.714342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.714342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.714342 (E_RNA) where: Base-Base interactions energy: -178.434 where: short stacking energy: -117.047 Base-Backbone interact. energy: -0.027 local terms energy: -106.253270 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -28.626 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -244.049286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.049286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.049286 (E_RNA) where: Base-Base interactions energy: -151.195 where: short stacking energy: -105.455 Base-Backbone interact. energy: -0.092 local terms energy: -92.762689 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -230.949310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.949310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.949310 (E_RNA) where: Base-Base interactions energy: -136.089 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.956 local terms energy: -93.903618 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -220.191052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.191052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.191052 (E_RNA) where: Base-Base interactions energy: -130.102 where: short stacking energy: -81.851 Base-Backbone interact. energy: -0.115 local terms energy: -89.973783 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -208.070585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.070585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.070585 (E_RNA) where: Base-Base interactions energy: -121.841 where: short stacking energy: -87.109 Base-Backbone interact. energy: -0.055 local terms energy: -86.174476 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -155.000657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.000657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.000657 (E_RNA) where: Base-Base interactions energy: -78.856 where: short stacking energy: -72.807 Base-Backbone interact. energy: -0.113 local terms energy: -76.032280 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -8.974 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: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -182.093576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.093576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.093576 (E_RNA) where: Base-Base interactions energy: -93.110 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.958 local terms energy: -88.026271 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -14.615 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -128.883479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.883479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.883479 (E_RNA) where: Base-Base interactions energy: -60.420 where: short stacking energy: -58.128 Base-Backbone interact. energy: -0.159 local terms energy: -68.304758 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -130.836797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.836797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.836797 (E_RNA) where: Base-Base interactions energy: -47.056 where: short stacking energy: -47.056 Base-Backbone interact. energy: -0.169 local terms energy: -83.611461 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -13.059 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: 110 Temperature: 1.350000 Total energy: -130.464568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.464568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.464568 (E_RNA) where: Base-Base interactions energy: -63.687 where: short stacking energy: -59.661 Base-Backbone interact. energy: -0.419 local terms energy: -66.358860 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -294.257954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.257954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.257954 (E_RNA) where: Base-Base interactions energy: -192.289 where: short stacking energy: -120.390 Base-Backbone interact. energy: -0.036 local terms energy: -101.932923 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -23.866 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: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -258.895245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.895245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.895245 (E_RNA) where: Base-Base interactions energy: -152.563 where: short stacking energy: -112.860 Base-Backbone interact. energy: -0.539 local terms energy: -105.792905 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -13.930 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -240.079516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.079516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.079516 (E_RNA) where: Base-Base interactions energy: -141.423 where: short stacking energy: -97.439 Base-Backbone interact. energy: -0.864 local terms energy: -97.792518 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -212.263555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.263555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.263555 (E_RNA) where: Base-Base interactions energy: -124.718 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.057 local terms energy: -87.489230 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -185.472720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.472720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.472720 (E_RNA) where: Base-Base interactions energy: -106.562 where: short stacking energy: -62.881 Base-Backbone interact. energy: 2.051 local terms energy: -80.962009 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -193.359837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.359837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.359837 (E_RNA) where: Base-Base interactions energy: -114.551 where: short stacking energy: -78.420 Base-Backbone interact. energy: 2.937 local terms energy: -81.746136 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -162.186185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.186185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.186185 (E_RNA) where: Base-Base interactions energy: -78.502 where: short stacking energy: -70.943 Base-Backbone interact. energy: -0.268 local terms energy: -83.416320 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -17.046 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: 111 Temperature: 1.250000 Total energy: -137.794020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.794020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.794020 (E_RNA) where: Base-Base interactions energy: -62.919 where: short stacking energy: -59.498 Base-Backbone interact. energy: -0.196 local terms energy: -74.678819 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -119.118027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.118027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.118027 (E_RNA) where: Base-Base interactions energy: -49.640 where: short stacking energy: -47.712 Base-Backbone interact. energy: -0.014 local terms energy: -69.463389 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -119.281596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.281596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.281596 (E_RNA) where: Base-Base interactions energy: -52.927 where: short stacking energy: -41.893 Base-Backbone interact. energy: 0.019 local terms energy: -66.373079 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -275.697717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.697717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.697717 (E_RNA) where: Base-Base interactions energy: -171.703 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.778 local terms energy: -103.216552 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -238.359296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.359296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.359296 (E_RNA) where: Base-Base interactions energy: -139.421 where: short stacking energy: -101.453 Base-Backbone interact. energy: 0.217 local terms energy: -99.155926 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -237.781096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.781096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.781096 (E_RNA) where: Base-Base interactions energy: -135.462 where: short stacking energy: -101.076 Base-Backbone interact. energy: -2.166 local terms energy: -100.153315 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -26.248 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -214.633449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.633449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.633449 (E_RNA) where: Base-Base interactions energy: -116.078 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.199 local terms energy: -98.356611 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -17.786 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: 112 Temperature: 1.100000 Total energy: -197.655149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.655149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.655149 (E_RNA) where: Base-Base interactions energy: -110.495 where: short stacking energy: -81.093 Base-Backbone interact. energy: -0.165 local terms energy: -86.995548 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -17.116 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -184.960580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.960580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.960580 (E_RNA) where: Base-Base interactions energy: -105.202 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.194 local terms energy: -79.563920 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -152.063806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.063806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.063806 (E_RNA) where: Base-Base interactions energy: -67.554 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.124 local terms energy: -84.385160 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -15.720 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -132.137757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.137757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.137757 (E_RNA) where: Base-Base interactions energy: -64.509 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.193 local terms energy: -67.435675 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -3.907 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -130.667998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.667998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.667998 (E_RNA) where: Base-Base interactions energy: -56.400 where: short stacking energy: -48.538 Base-Backbone interact. energy: -1.118 local terms energy: -73.150578 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -110.835805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.835805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.835805 (E_RNA) where: Base-Base interactions energy: -48.509 where: short stacking energy: -48.509 Base-Backbone interact. energy: -0.579 local terms energy: -61.747859 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -297.235276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.235276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.235276 (E_RNA) where: Base-Base interactions energy: -186.853 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.066 local terms energy: -110.316162 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -24.824 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -263.669190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.669190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.669190 (E_RNA) where: Base-Base interactions energy: -164.027 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.927 local terms energy: -98.715663 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -25.283 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -224.197393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.197393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.197393 (E_RNA) where: Base-Base interactions energy: -131.067 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.234 local terms energy: -92.896051 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -207.654215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.654215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654215 (E_RNA) where: Base-Base interactions energy: -113.435 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.123 local terms energy: -94.096135 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -18.276 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -212.857551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.857551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.857551 (E_RNA) where: Base-Base interactions energy: -118.537 where: short stacking energy: -81.150 Base-Backbone interact. energy: -0.010 local terms energy: -94.310741 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -207.664723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.664723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.664723 (E_RNA) where: Base-Base interactions energy: -121.404 where: short stacking energy: -92.891 Base-Backbone interact. energy: 1.016 local terms energy: -87.276299 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -143.174221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.174221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.174221 (E_RNA) where: Base-Base interactions energy: -64.804 where: short stacking energy: -61.869 Base-Backbone interact. energy: -0.431 local terms energy: -77.939056 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -13.038 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -136.097858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.097858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.097858 (E_RNA) where: Base-Base interactions energy: -54.933 where: short stacking energy: -50.934 Base-Backbone interact. energy: -0.081 local terms energy: -81.083608 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -8.072 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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -112.319138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.319138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.319138 (E_RNA) where: Base-Base interactions energy: -44.612 where: short stacking energy: -44.612 Base-Backbone interact. energy: -0.719 local terms energy: -66.987460 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -5.548 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: 113 Temperature: 1.350000 Total energy: -107.934086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.934086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.934086 (E_RNA) where: Base-Base interactions energy: -49.047 where: short stacking energy: -30.975 Base-Backbone interact. energy: -0.309 local terms energy: -58.578674 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -282.462495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.462495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.462495 (E_RNA) where: Base-Base interactions energy: -178.698 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.003 local terms energy: -103.760880 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -266.299958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.299958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.299958 (E_RNA) where: Base-Base interactions energy: -161.236 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.016 local terms energy: -105.048240 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -14.240 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: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -220.454706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.454706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.454706 (E_RNA) where: Base-Base interactions energy: -128.795 where: short stacking energy: -80.587 Base-Backbone interact. energy: 0.302 local terms energy: -91.961621 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -15.193 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -218.319532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.319532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.319532 (E_RNA) where: Base-Base interactions energy: -126.864 where: short stacking energy: -89.438 Base-Backbone interact. energy: -0.437 local terms energy: -91.017897 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -16.349 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -207.224357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.224357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.224357 (E_RNA) where: Base-Base interactions energy: -113.509 where: short stacking energy: -84.457 Base-Backbone interact. energy: 0.492 local terms energy: -94.206783 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -185.829614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.829614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.829614 (E_RNA) where: Base-Base interactions energy: -104.647 where: short stacking energy: -77.082 Base-Backbone interact. energy: -0.169 local terms energy: -81.013206 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -15.021 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -132.167727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.167727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.167727 (E_RNA) where: Base-Base interactions energy: -53.103 where: short stacking energy: -51.644 Base-Backbone interact. energy: -0.105 local terms energy: -78.959725 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -124.550600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.550600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.550600 (E_RNA) where: Base-Base interactions energy: -55.488 where: short stacking energy: -53.862 Base-Backbone interact. energy: -0.160 local terms energy: -68.902530 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -7.130 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -124.858100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.858100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.858100 (E_RNA) where: Base-Base interactions energy: -54.613 where: short stacking energy: -48.600 Base-Backbone interact. energy: 0.510 local terms energy: -70.755238 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -121.658660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.658660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.658660 (E_RNA) where: Base-Base interactions energy: -47.454 where: short stacking energy: -42.261 Base-Backbone interact. energy: 1.579 local terms energy: -75.784065 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -289.012612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.012612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.012612 (E_RNA) where: Base-Base interactions energy: -188.585 where: short stacking energy: -117.381 Base-Backbone interact. energy: 0.889 local terms energy: -101.315782 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -258.565340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.565340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.565340 (E_RNA) where: Base-Base interactions energy: -155.776 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.565 local terms energy: -102.224349 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -13.507 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -227.485528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.485528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.485528 (E_RNA) where: Base-Base interactions energy: -128.812 where: short stacking energy: -98.062 Base-Backbone interact. energy: -0.038 local terms energy: -98.635688 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -223.518450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.518450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.518450 (E_RNA) where: Base-Base interactions energy: -125.665 where: short stacking energy: -89.901 Base-Backbone interact. energy: 0.204 local terms energy: -98.056781 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -21.467 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: 115 Temperature: 1.100000 Total energy: -237.402787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.402787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.402787 (E_RNA) where: Base-Base interactions energy: -140.202 where: short stacking energy: -77.134 Base-Backbone interact. energy: -0.407 local terms energy: -96.793583 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -179.826926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.826926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.826926 (E_RNA) where: Base-Base interactions energy: -99.010 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.762 local terms energy: -80.054911 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -133.764026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.764026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.764026 (E_RNA) where: Base-Base interactions energy: -52.540 where: short stacking energy: -52.540 Base-Backbone interact. energy: -0.078 local terms energy: -81.145964 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -135.382876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.382876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.382876 (E_RNA) where: Base-Base interactions energy: -62.908 where: short stacking energy: -46.846 Base-Backbone interact. energy: -0.579 local terms energy: -71.896046 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -111.497369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.497369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.497369 (E_RNA) where: Base-Base interactions energy: -47.987 where: short stacking energy: -44.009 Base-Backbone interact. energy: -0.103 local terms energy: -63.407712 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -133.527437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.527437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.527437 (E_RNA) where: Base-Base interactions energy: -55.246 where: short stacking energy: -55.137 Base-Backbone interact. energy: -0.003 local terms energy: -78.279320 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -262.795500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.795500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.795500 (E_RNA) where: Base-Base interactions energy: -156.890 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.315 local terms energy: -105.590641 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -268.128532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.128532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.128532 (E_RNA) where: Base-Base interactions energy: -163.095 where: short stacking energy: -104.853 Base-Backbone interact. energy: -0.531 local terms energy: -104.502390 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -26.952 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -251.454273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.454273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.454273 (E_RNA) where: Base-Base interactions energy: -151.661 where: short stacking energy: -112.314 Base-Backbone interact. energy: 0.147 local terms energy: -99.939596 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -215.071384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.071384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.071384 (E_RNA) where: Base-Base interactions energy: -126.579 where: short stacking energy: -91.385 Base-Backbone interact. energy: -0.549 local terms energy: -87.943592 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -17.452 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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -199.413890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.413890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.413890 (E_RNA) where: Base-Base interactions energy: -115.389 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.050 local terms energy: -83.974706 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -183.824693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.824693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.824693 (E_RNA) where: Base-Base interactions energy: -105.795 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.070 local terms energy: -77.959850 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -143.920093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.920093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.920093 (E_RNA) where: Base-Base interactions energy: -67.414 where: short stacking energy: -63.415 Base-Backbone interact. energy: -0.177 local terms energy: -76.329496 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -11.068 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -125.658152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.658152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.658152 (E_RNA) where: Base-Base interactions energy: -50.280 where: short stacking energy: -47.387 Base-Backbone interact. energy: -1.103 local terms energy: -74.274760 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -137.939572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.939572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.939572 (E_RNA) where: Base-Base interactions energy: -61.892 where: short stacking energy: -60.823 Base-Backbone interact. energy: -1.158 local terms energy: -74.889200 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -12.771 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -133.071795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.071795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.071795 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -51.227 Base-Backbone interact. energy: -0.146 local terms energy: -70.081206 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -282.787467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.787467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.787467 (E_RNA) where: Base-Base interactions energy: -165.324 where: short stacking energy: -112.345 Base-Backbone interact. energy: -1.530 local terms energy: -115.934152 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -29.052 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -244.202337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.202337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.202337 (E_RNA) where: Base-Base interactions energy: -141.615 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.647 local terms energy: -101.939994 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -266.759172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.759172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.759172 (E_RNA) where: Base-Base interactions energy: -164.905 where: short stacking energy: -103.697 Base-Backbone interact. energy: -0.035 local terms energy: -101.818749 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -225.980764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.980764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.980764 (E_RNA) where: Base-Base interactions energy: -137.564 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.129 local terms energy: -88.288167 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -199.329828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.329828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.329828 (E_RNA) where: Base-Base interactions energy: -114.941 where: short stacking energy: -83.647 Base-Backbone interact. energy: -0.033 local terms energy: -84.356712 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -17.555 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -179.439665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.439665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.439665 (E_RNA) where: Base-Base interactions energy: -95.562 where: short stacking energy: -72.744 Base-Backbone interact. energy: -0.139 local terms energy: -83.738105 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -157.275684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.275684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.275684 (E_RNA) where: Base-Base interactions energy: -83.035 where: short stacking energy: -64.000 Base-Backbone interact. energy: -0.016 local terms energy: -74.223942 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -133.713038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.713038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.713038 (E_RNA) where: Base-Base interactions energy: -65.042 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.115 local terms energy: -68.556081 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -123.623049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.623049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.623049 (E_RNA) where: Base-Base interactions energy: -61.413 where: short stacking energy: -54.105 Base-Backbone interact. energy: 3.137 local terms energy: -65.346579 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -2.307 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -105.291995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.291995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.291995 (E_RNA) where: Base-Base interactions energy: -34.438 where: short stacking energy: -34.438 Base-Backbone interact. energy: 0.781 local terms energy: -71.635107 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -0.484 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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -273.843189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.843189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.843189 (E_RNA) where: Base-Base interactions energy: -173.835 where: short stacking energy: -109.775 Base-Backbone interact. energy: -0.021 local terms energy: -99.987378 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -244.953512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.953512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.953512 (E_RNA) where: Base-Base interactions energy: -135.517 where: short stacking energy: -102.941 Base-Backbone interact. energy: 0.708 local terms energy: -110.143838 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -26.663 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: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -263.576455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.576455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.576455 (E_RNA) where: Base-Base interactions energy: -163.946 where: short stacking energy: -104.339 Base-Backbone interact. energy: 1.933 local terms energy: -101.564046 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -209.366346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.366346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.366346 (E_RNA) where: Base-Base interactions energy: -119.932 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.094 local terms energy: -89.340382 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -13.916 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: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -203.158029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.158029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.158029 (E_RNA) where: Base-Base interactions energy: -109.190 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.003 local terms energy: -93.964474 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -190.222018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.222018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.222018 (E_RNA) where: Base-Base interactions energy: -104.246 where: short stacking energy: -82.141 Base-Backbone interact. energy: -1.433 local terms energy: -84.543774 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -135.820640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.820640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.820640 (E_RNA) where: Base-Base interactions energy: -53.336 where: short stacking energy: -51.610 Base-Backbone interact. energy: -0.517 local terms energy: -81.968202 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -129.992459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.992459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.992459 (E_RNA) where: Base-Base interactions energy: -57.795 where: short stacking energy: -58.495 Base-Backbone interact. energy: -0.064 local terms energy: -72.133565 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -126.620463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.620463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.620463 (E_RNA) where: Base-Base interactions energy: -62.418 where: short stacking energy: -38.965 Base-Backbone interact. energy: 0.170 local terms energy: -64.372596 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -3.920 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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -117.103847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.103847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.103847 (E_RNA) where: Base-Base interactions energy: -52.493 where: short stacking energy: -51.095 Base-Backbone interact. energy: 0.137 local terms energy: -64.748094 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -266.203757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.203757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.203757 (E_RNA) where: Base-Base interactions energy: -162.251 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.356 local terms energy: -103.596628 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -267.698634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.698634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.698634 (E_RNA) where: Base-Base interactions energy: -162.775 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.003 local terms energy: -104.919798 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -228.338856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.338856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.338856 (E_RNA) where: Base-Base interactions energy: -135.701 where: short stacking energy: -94.276 Base-Backbone interact. energy: -1.449 local terms energy: -91.188822 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -211.061697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.061697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.061697 (E_RNA) where: Base-Base interactions energy: -121.365 where: short stacking energy: -86.542 Base-Backbone interact. energy: -1.383 local terms energy: -88.313745 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -16.471 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -220.549669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.549669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.549669 (E_RNA) where: Base-Base interactions energy: -123.555 where: short stacking energy: -93.873 Base-Backbone interact. energy: -0.009 local terms energy: -96.985555 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -160.184275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.184275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.184275 (E_RNA) where: Base-Base interactions energy: -68.484 where: short stacking energy: -68.484 Base-Backbone interact. energy: -0.649 local terms energy: -91.051959 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -16.834 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -168.837865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.837865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.837865 (E_RNA) where: Base-Base interactions energy: -85.523 where: short stacking energy: -56.947 Base-Backbone interact. energy: -0.162 local terms energy: -83.152929 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -11.172 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -130.083590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.083590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.083590 (E_RNA) where: Base-Base interactions energy: -49.873 where: short stacking energy: -45.788 Base-Backbone interact. energy: -0.178 local terms energy: -80.032875 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -15.606 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -112.688779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.688779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.688779 (E_RNA) where: Base-Base interactions energy: -60.972 where: short stacking energy: -51.681 Base-Backbone interact. energy: -0.054 local terms energy: -51.662473 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -3.268 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: 119 Temperature: 1.350000 Total energy: -117.717999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.717999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.717999 (E_RNA) where: Base-Base interactions energy: -58.713 where: short stacking energy: -57.346 Base-Backbone interact. energy: 0.275 local terms energy: -59.279622 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -278.874139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.874139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.874139 (E_RNA) where: Base-Base interactions energy: -169.910 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.408 local terms energy: -108.556182 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -24.737 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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -249.714897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.714897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.714897 (E_RNA) where: Base-Base interactions energy: -154.454 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.007 local terms energy: -95.254049 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -233.418114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.418114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.418114 (E_RNA) where: Base-Base interactions energy: -139.466 where: short stacking energy: -108.232 Base-Backbone interact. energy: -0.103 local terms energy: -93.849089 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -24.459 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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -204.849203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.849203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.849203 (E_RNA) where: Base-Base interactions energy: -109.469 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.228 local terms energy: -95.152156 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -187.467240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.467240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.467240 (E_RNA) where: Base-Base interactions energy: -103.236 where: short stacking energy: -67.147 Base-Backbone interact. energy: -0.129 local terms energy: -84.102569 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -132.542712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.542712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.542712 (E_RNA) where: Base-Base interactions energy: -50.863 where: short stacking energy: -46.637 Base-Backbone interact. energy: -0.717 local terms energy: -80.962215 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -134.492743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.492743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.492743 (E_RNA) where: Base-Base interactions energy: -63.785 where: short stacking energy: -63.785 Base-Backbone interact. energy: -0.529 local terms energy: -70.178888 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -12.443 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: 120 Temperature: 1.250000 Total energy: -139.549684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.549684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.549684 (E_RNA) where: Base-Base interactions energy: -59.471 where: short stacking energy: -54.674 Base-Backbone interact. energy: -0.420 local terms energy: -79.659491 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -125.120962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.120962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.120962 (E_RNA) where: Base-Base interactions energy: -59.929 where: short stacking energy: -51.410 Base-Backbone interact. energy: 0.976 local terms energy: -66.168210 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -107.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.007231 (E_RNA) where: Base-Base interactions energy: -50.274 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.197 local terms energy: -56.536724 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -272.701294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.701294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.701294 (E_RNA) where: Base-Base interactions energy: -160.240 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.278 local terms energy: -112.184023 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -271.714957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.714957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.714957 (E_RNA) where: Base-Base interactions energy: -168.019 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.010 local terms energy: -103.685771 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -26.088 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -228.918900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.918900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.918900 (E_RNA) where: Base-Base interactions energy: -126.004 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.631 local terms energy: -102.282986 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -185.378339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.378339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.378339 (E_RNA) where: Base-Base interactions energy: -111.231 where: short stacking energy: -73.336 Base-Backbone interact. energy: -0.756 local terms energy: -73.391192 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -12.153 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -223.218060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.218060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.218060 (E_RNA) where: Base-Base interactions energy: -134.407 where: short stacking energy: -92.494 Base-Backbone interact. energy: -0.242 local terms energy: -88.568771 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -157.818750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.818750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.818750 (E_RNA) where: Base-Base interactions energy: -78.235 where: short stacking energy: -76.336 Base-Backbone interact. energy: -0.071 local terms energy: -79.513036 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -12.054 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -141.780806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.780806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.780806 (E_RNA) where: Base-Base interactions energy: -69.790 where: short stacking energy: -69.021 Base-Backbone interact. energy: 1.353 local terms energy: -73.344040 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -11.731 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: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -129.554303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.554303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.554303 (E_RNA) where: Base-Base interactions energy: -51.439 where: short stacking energy: -40.018 Base-Backbone interact. energy: -0.334 local terms energy: -77.781769 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -127.067752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.067752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.067752 (E_RNA) where: Base-Base interactions energy: -51.429 where: short stacking energy: -50.055 Base-Backbone interact. energy: -0.876 local terms energy: -74.762682 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -4.823 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: 121 Temperature: 1.350000 Total energy: -102.625290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.625290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.625290 (E_RNA) where: Base-Base interactions energy: -35.991 where: short stacking energy: -32.755 Base-Backbone interact. energy: 0.340 local terms energy: -66.974255 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -5.100 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -281.446925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.446925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.446925 (E_RNA) where: Base-Base interactions energy: -171.554 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.001 local terms energy: -109.891174 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -258.268279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.268279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.268279 (E_RNA) where: Base-Base interactions energy: -156.070 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.177 local terms energy: -102.021292 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -228.298162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.298162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.298162 (E_RNA) where: Base-Base interactions energy: -128.271 where: short stacking energy: -101.289 Base-Backbone interact. energy: -0.111 local terms energy: -99.916022 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -221.703238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.703238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.703238 (E_RNA) where: Base-Base interactions energy: -131.502 where: short stacking energy: -80.430 Base-Backbone interact. energy: -0.110 local terms energy: -90.091248 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -20.077 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -166.653822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.653822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.653822 (E_RNA) where: Base-Base interactions energy: -73.022 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.897 local terms energy: -92.735003 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -217.697858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.697858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.697858 (E_RNA) where: Base-Base interactions energy: -119.949 where: short stacking energy: -85.873 Base-Backbone interact. energy: 0.418 local terms energy: -98.166504 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -21.729 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -136.743420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.743420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.743420 (E_RNA) where: Base-Base interactions energy: -60.585 where: short stacking energy: -59.744 Base-Backbone interact. energy: -0.061 local terms energy: -76.097930 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -138.423286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.423286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.423286 (E_RNA) where: Base-Base interactions energy: -80.967 where: short stacking energy: -55.009 Base-Backbone interact. energy: 1.294 local terms energy: -58.750129 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -135.015532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.015532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.015532 (E_RNA) where: Base-Base interactions energy: -52.909 where: short stacking energy: -52.909 Base-Backbone interact. energy: -0.172 local terms energy: -81.934389 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -10.960 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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -113.879010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.879010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.879010 (E_RNA) where: Base-Base interactions energy: -46.951 where: short stacking energy: -40.230 Base-Backbone interact. energy: -0.021 local terms energy: -66.907162 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -6.024 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -292.389518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.389518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.389518 (E_RNA) where: Base-Base interactions energy: -177.915 where: short stacking energy: -109.515 Base-Backbone interact. energy: -0.228 local terms energy: -114.247005 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -28.315 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -264.057741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.057741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.057741 (E_RNA) where: Base-Base interactions energy: -161.870 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.018 local terms energy: -102.170040 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -21.785 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -221.665418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.665418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.665418 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -93.147 Base-Backbone interact. energy: 2.042 local terms energy: -89.036125 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -19.755 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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -219.418904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.418904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.418904 (E_RNA) where: Base-Base interactions energy: -130.536 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.050 local terms energy: -88.832808 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -15.902 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -189.287097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.287097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.287097 (E_RNA) where: Base-Base interactions energy: -96.828 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.078 local terms energy: -92.381775 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -211.276815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.276815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.276815 (E_RNA) where: Base-Base interactions energy: -123.943 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.044 local terms energy: -87.289049 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -134.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.242461 (E_RNA) where: Base-Base interactions energy: -62.288 where: short stacking energy: -58.003 Base-Backbone interact. energy: -0.069 local terms energy: -71.885318 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -128.758754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.758754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.758754 (E_RNA) where: Base-Base interactions energy: -51.945 where: short stacking energy: -48.636 Base-Backbone interact. energy: 0.309 local terms energy: -77.122111 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -117.852276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.852276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.852276 (E_RNA) where: Base-Base interactions energy: -51.462 where: short stacking energy: -40.362 Base-Backbone interact. energy: 0.066 local terms energy: -66.455753 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: 2.790 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -112.780425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.780425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.780425 (E_RNA) where: Base-Base interactions energy: -35.645 where: short stacking energy: -35.745 Base-Backbone interact. energy: -0.232 local terms energy: -76.903009 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -8.173 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: 124 Temperature: 0.900000 Total energy: -302.167275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.167275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.167275 (E_RNA) where: Base-Base interactions energy: -194.312 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.002 local terms energy: -107.854054 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -277.847429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.847429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.847429 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.113 local terms energy: -105.885360 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -224.826483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.826483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.826483 (E_RNA) where: Base-Base interactions energy: -127.056 where: short stacking energy: -92.183 Base-Backbone interact. energy: -0.963 local terms energy: -96.807630 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -22.340 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -218.527801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.527801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.527801 (E_RNA) where: Base-Base interactions energy: -129.707 where: short stacking energy: -86.851 Base-Backbone interact. energy: -1.087 local terms energy: -87.734397 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -14.350 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -191.229181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.229181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.229181 (E_RNA) where: Base-Base interactions energy: -115.409 where: short stacking energy: -93.076 Base-Backbone interact. energy: -0.794 local terms energy: -75.025549 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -195.291428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.291428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.291428 (E_RNA) where: Base-Base interactions energy: -105.297 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.133 local terms energy: -89.861031 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -144.193751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.193751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.193751 (E_RNA) where: Base-Base interactions energy: -71.586 where: short stacking energy: -71.586 Base-Backbone interact. energy: -0.025 local terms energy: -72.582870 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -7.717 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: 124 Temperature: 1.250000 Total energy: -116.703979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.703979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.703979 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -41.764 Base-Backbone interact. energy: 2.863 local terms energy: -76.453072 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -12.546 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: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -118.919591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.919591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.919591 (E_RNA) where: Base-Base interactions energy: -51.983 where: short stacking energy: -51.057 Base-Backbone interact. energy: -0.185 local terms energy: -66.751471 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -114.882201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.882201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.882201 (E_RNA) where: Base-Base interactions energy: -51.219 where: short stacking energy: -50.878 Base-Backbone interact. energy: -0.077 local terms energy: -63.585599 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -303.342558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.342558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.342558 (E_RNA) where: Base-Base interactions energy: -192.832 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.558 local terms energy: -109.952997 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -265.416671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.416671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.416671 (E_RNA) where: Base-Base interactions energy: -160.227 where: short stacking energy: -107.687 Base-Backbone interact. energy: 1.367 local terms energy: -106.557403 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -28.658 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: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -231.325751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.325751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.325751 (E_RNA) where: Base-Base interactions energy: -130.700 where: short stacking energy: -93.445 Base-Backbone interact. energy: -0.529 local terms energy: -100.097297 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -219.203788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.203788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.203788 (E_RNA) where: Base-Base interactions energy: -129.885 where: short stacking energy: -78.945 Base-Backbone interact. energy: -0.924 local terms energy: -88.395228 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -13.325 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: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -163.563801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.563801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.563801 (E_RNA) where: Base-Base interactions energy: -80.771 where: short stacking energy: -65.658 Base-Backbone interact. energy: -1.568 local terms energy: -81.224601 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -194.065757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.065757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.065757 (E_RNA) where: Base-Base interactions energy: -104.345 where: short stacking energy: -70.520 Base-Backbone interact. energy: 2.496 local terms energy: -92.216911 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -147.083404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.083404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.083404 (E_RNA) where: Base-Base interactions energy: -67.700 where: short stacking energy: -66.496 Base-Backbone interact. energy: 1.390 local terms energy: -80.773708 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -10.993 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -150.368273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.368273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.368273 (E_RNA) where: Base-Base interactions energy: -85.651 where: short stacking energy: -50.241 Base-Backbone interact. energy: 0.629 local terms energy: -65.346266 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -112.833087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.833087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.833087 (E_RNA) where: Base-Base interactions energy: -54.598 where: short stacking energy: -53.614 Base-Backbone interact. energy: -0.166 local terms energy: -58.069455 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -6.278 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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -119.243160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.243160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.243160 (E_RNA) where: Base-Base interactions energy: -53.718 where: short stacking energy: -51.916 Base-Backbone interact. energy: -0.146 local terms energy: -65.379225 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.356 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -297.657434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.657434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.657434 (E_RNA) where: Base-Base interactions energy: -186.727 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.024 local terms energy: -110.906744 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -232.631296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.631296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.631296 (E_RNA) where: Base-Base interactions energy: -140.735 where: short stacking energy: -92.527 Base-Backbone interact. energy: -0.179 local terms energy: -91.716658 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -258.720229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.720229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.720229 (E_RNA) where: Base-Base interactions energy: -151.768 where: short stacking energy: -89.633 Base-Backbone interact. energy: -0.502 local terms energy: -106.450799 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -226.886987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.886987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.886987 (E_RNA) where: Base-Base interactions energy: -138.292 where: short stacking energy: -94.789 Base-Backbone interact. energy: -0.672 local terms energy: -87.923270 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -212.609695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.609695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.609695 (E_RNA) where: Base-Base interactions energy: -121.942 where: short stacking energy: -94.523 Base-Backbone interact. energy: -0.064 local terms energy: -90.603385 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -160.697406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.697406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.697406 (E_RNA) where: Base-Base interactions energy: -87.261 where: short stacking energy: -58.562 Base-Backbone interact. energy: -0.379 local terms energy: -73.057747 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -10.461 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -177.875328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.875328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.875328 (E_RNA) where: Base-Base interactions energy: -101.148 where: short stacking energy: -72.833 Base-Backbone interact. energy: -0.204 local terms energy: -76.523165 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -140.481974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.481974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.481974 (E_RNA) where: Base-Base interactions energy: -57.487 where: short stacking energy: -58.090 Base-Backbone interact. energy: 1.189 local terms energy: -84.184059 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -124.756006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.756006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.756006 (E_RNA) where: Base-Base interactions energy: -58.403 where: short stacking energy: -42.456 Base-Backbone interact. energy: 0.478 local terms energy: -66.830797 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -109.481428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.481428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.481428 (E_RNA) where: Base-Base interactions energy: -40.911 where: short stacking energy: -38.741 Base-Backbone interact. energy: -0.531 local terms energy: -68.039356 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -304.770558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.770558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.770558 (E_RNA) where: Base-Base interactions energy: -192.400 where: short stacking energy: -121.142 Base-Backbone interact. energy: -0.007 local terms energy: -112.363314 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -250.647111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.647111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.647111 (E_RNA) where: Base-Base interactions energy: -151.743 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.266 local terms energy: -98.637495 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -25.658 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -243.550220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.550220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.550220 (E_RNA) where: Base-Base interactions energy: -144.969 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.469 local terms energy: -98.113018 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -211.373697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.373697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.373697 (E_RNA) where: Base-Base interactions energy: -123.169 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.425 local terms energy: -87.779326 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -181.910339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.910339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.910339 (E_RNA) where: Base-Base interactions energy: -101.397 where: short stacking energy: -61.009 Base-Backbone interact. energy: -1.361 local terms energy: -79.152342 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -15.139 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -186.565560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.565560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.565560 (E_RNA) where: Base-Base interactions energy: -97.740 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.393 local terms energy: -88.432356 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -14.184 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -187.111406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.111406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.111406 (E_RNA) where: Base-Base interactions energy: -101.123 where: short stacking energy: -74.131 Base-Backbone interact. energy: 0.042 local terms energy: -86.029942 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -129.604270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.604270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.604270 (E_RNA) where: Base-Base interactions energy: -60.056 where: short stacking energy: -59.202 Base-Backbone interact. energy: -0.229 local terms energy: -69.318771 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -118.923896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.923896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.923896 (E_RNA) where: Base-Base interactions energy: -56.703 where: short stacking energy: -51.827 Base-Backbone interact. energy: 0.221 local terms energy: -62.442102 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -9.373 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -103.526297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.526297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.526297 (E_RNA) where: Base-Base interactions energy: -42.909 where: short stacking energy: -40.187 Base-Backbone interact. energy: 0.372 local terms energy: -60.988526 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -294.190597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190597 (E_RNA) where: Base-Base interactions energy: -190.963 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.001 local terms energy: -103.226950 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -251.460258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.460258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.460258 (E_RNA) where: Base-Base interactions energy: -142.516 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.006 local terms energy: -108.938088 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -222.572487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.572487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.572487 (E_RNA) where: Base-Base interactions energy: -125.375 where: short stacking energy: -88.889 Base-Backbone interact. energy: 0.157 local terms energy: -97.353765 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -232.696538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.696538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.696538 (E_RNA) where: Base-Base interactions energy: -138.659 where: short stacking energy: -84.867 Base-Backbone interact. energy: -0.906 local terms energy: -93.130594 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -19.554 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -187.715872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.715872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.715872 (E_RNA) where: Base-Base interactions energy: -104.473 where: short stacking energy: -79.517 Base-Backbone interact. energy: -0.626 local terms energy: -82.617489 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -210.255757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.255757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.255757 (E_RNA) where: Base-Base interactions energy: -122.524 where: short stacking energy: -91.537 Base-Backbone interact. energy: -0.049 local terms energy: -87.682460 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -19.819 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: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -202.976243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.976243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.976243 (E_RNA) where: Base-Base interactions energy: -117.125 where: short stacking energy: -86.843 Base-Backbone interact. energy: 0.089 local terms energy: -85.940084 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -134.265423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.265423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.265423 (E_RNA) where: Base-Base interactions energy: -60.563 where: short stacking energy: -54.134 Base-Backbone interact. energy: -0.004 local terms energy: -73.698240 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -133.219527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.219527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.219527 (E_RNA) where: Base-Base interactions energy: -70.574 where: short stacking energy: -50.185 Base-Backbone interact. energy: -0.597 local terms energy: -62.048552 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -116.624678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.624678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.624678 (E_RNA) where: Base-Base interactions energy: -46.688 where: short stacking energy: -43.781 Base-Backbone interact. energy: -0.276 local terms energy: -69.661258 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -298.879158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.879158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.879158 (E_RNA) where: Base-Base interactions energy: -194.709 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.485 local terms energy: -103.685238 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -16.439 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -233.289443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.289443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.289443 (E_RNA) where: Base-Base interactions energy: -138.677 where: short stacking energy: -98.077 Base-Backbone interact. energy: -0.228 local terms energy: -94.383909 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -227.990766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.990766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.990766 (E_RNA) where: Base-Base interactions energy: -134.463 where: short stacking energy: -100.321 Base-Backbone interact. energy: -0.725 local terms energy: -92.802572 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -16.086 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -226.295934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.295934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.295934 (E_RNA) where: Base-Base interactions energy: -128.023 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.191 local terms energy: -98.082393 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -193.797094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.797094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.797094 (E_RNA) where: Base-Base interactions energy: -109.189 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.004 local terms energy: -84.604158 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -228.266478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.266478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.266478 (E_RNA) where: Base-Base interactions energy: -143.383 where: short stacking energy: -92.366 Base-Backbone interact. energy: -0.726 local terms energy: -84.157626 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -169.793259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.793259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.793259 (E_RNA) where: Base-Base interactions energy: -91.006 where: short stacking energy: -60.571 Base-Backbone interact. energy: -0.073 local terms energy: -78.714469 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -141.787355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.787355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.787355 (E_RNA) where: Base-Base interactions energy: -65.038 where: short stacking energy: -60.601 Base-Backbone interact. energy: 0.471 local terms energy: -77.220624 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -124.419680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.419680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.419680 (E_RNA) where: Base-Base interactions energy: -64.063 where: short stacking energy: -45.917 Base-Backbone interact. energy: -0.159 local terms energy: -60.197451 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -12.664 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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -104.599395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.599395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.599395 (E_RNA) where: Base-Base interactions energy: -47.327 where: short stacking energy: -41.770 Base-Backbone interact. energy: 1.153 local terms energy: -58.425701 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -3.840 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -297.911204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.911204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.911204 (E_RNA) where: Base-Base interactions energy: -188.431 where: short stacking energy: -112.665 Base-Backbone interact. energy: -2.158 local terms energy: -107.322637 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -232.614165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.614165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.614165 (E_RNA) where: Base-Base interactions energy: -138.952 where: short stacking energy: -99.143 Base-Backbone interact. energy: -0.161 local terms energy: -93.500980 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -226.936299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.936299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.936299 (E_RNA) where: Base-Base interactions energy: -132.716 where: short stacking energy: -91.954 Base-Backbone interact. energy: 0.073 local terms energy: -94.293716 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -221.838015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.838015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.838015 (E_RNA) where: Base-Base interactions energy: -130.847 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.113 local terms energy: -90.877753 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -190.646424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.646424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.646424 (E_RNA) where: Base-Base interactions energy: -109.837 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.215 local terms energy: -80.594984 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -197.635746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.635746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.635746 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -87.995 Base-Backbone interact. energy: -0.134 local terms energy: -84.469314 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -165.665472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.665472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.665472 (E_RNA) where: Base-Base interactions energy: -82.521 where: short stacking energy: -63.777 Base-Backbone interact. energy: -0.224 local terms energy: -82.920018 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -14.459 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: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -144.495347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.495347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.495347 (E_RNA) where: Base-Base interactions energy: -69.157 where: short stacking energy: -58.707 Base-Backbone interact. energy: 0.274 local terms energy: -75.612225 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -138.494075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.494075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.494075 (E_RNA) where: Base-Base interactions energy: -58.961 where: short stacking energy: -57.340 Base-Backbone interact. energy: -0.079 local terms energy: -79.454056 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -11.474 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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -110.031780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.031780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.031780 (E_RNA) where: Base-Base interactions energy: -44.890 where: short stacking energy: -44.890 Base-Backbone interact. energy: -0.160 local terms energy: -64.981566 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -292.471030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.471030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.471030 (E_RNA) where: Base-Base interactions energy: -187.076 where: short stacking energy: -116.700 Base-Backbone interact. energy: -0.498 local terms energy: -104.896948 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -232.412398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.412398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.412398 (E_RNA) where: Base-Base interactions energy: -129.512 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.035 local terms energy: -102.865722 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -219.636485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.636485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.636485 (E_RNA) where: Base-Base interactions energy: -117.077 where: short stacking energy: -83.038 Base-Backbone interact. energy: -1.020 local terms energy: -101.539472 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -230.106072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.106072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.106072 (E_RNA) where: Base-Base interactions energy: -135.781 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.883 local terms energy: -93.441546 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -15.051 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -193.628288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.628288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.628288 (E_RNA) where: Base-Base interactions energy: -108.254 where: short stacking energy: -79.568 Base-Backbone interact. energy: -0.237 local terms energy: -85.137912 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -183.209190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.209190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.209190 (E_RNA) where: Base-Base interactions energy: -111.893 where: short stacking energy: -68.209 Base-Backbone interact. energy: -0.183 local terms energy: -71.133980 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -180.624274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.624274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.624274 (E_RNA) where: Base-Base interactions energy: -109.703 where: short stacking energy: -74.139 Base-Backbone interact. energy: -0.395 local terms energy: -70.526279 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -10.604 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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -130.924017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.924017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.924017 (E_RNA) where: Base-Base interactions energy: -55.053 where: short stacking energy: -45.361 Base-Backbone interact. energy: -0.181 local terms energy: -75.689696 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -14.009 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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -122.611399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.611399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.611399 (E_RNA) where: Base-Base interactions energy: -51.617 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.672 local terms energy: -70.321725 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -111.196051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.196051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.196051 (E_RNA) where: Base-Base interactions energy: -51.913 where: short stacking energy: -51.444 Base-Backbone interact. energy: -1.077 local terms energy: -58.205414 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -295.457723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.457723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.457723 (E_RNA) where: Base-Base interactions energy: -188.345 where: short stacking energy: -116.459 Base-Backbone interact. energy: -0.178 local terms energy: -106.935100 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -14.826 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -246.464642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.464642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.464642 (E_RNA) where: Base-Base interactions energy: -139.187 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.015 local terms energy: -107.262595 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -235.218141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.218141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.218141 (E_RNA) where: Base-Base interactions energy: -145.429 where: short stacking energy: -95.088 Base-Backbone interact. energy: -0.166 local terms energy: -89.623497 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -213.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.113577 (E_RNA) where: Base-Base interactions energy: -120.530 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.047 local terms energy: -92.536423 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -198.309825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.309825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.309825 (E_RNA) where: Base-Base interactions energy: -112.914 where: short stacking energy: -70.504 Base-Backbone interact. energy: 1.883 local terms energy: -87.278548 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -197.303561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.303561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.303561 (E_RNA) where: Base-Base interactions energy: -111.313 where: short stacking energy: -75.509 Base-Backbone interact. energy: 0.860 local terms energy: -86.850271 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -15.254 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -198.981565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.981565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.981565 (E_RNA) where: Base-Base interactions energy: -117.181 where: short stacking energy: -77.867 Base-Backbone interact. energy: 2.064 local terms energy: -83.864353 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -122.362074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.362074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.362074 (E_RNA) where: Base-Base interactions energy: -51.669 where: short stacking energy: -50.402 Base-Backbone interact. energy: 0.389 local terms energy: -71.082005 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -130.611036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.611036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.611036 (E_RNA) where: Base-Base interactions energy: -51.291 where: short stacking energy: -45.569 Base-Backbone interact. energy: -0.002 local terms energy: -79.318494 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -9.369 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -111.087945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.087945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.087945 (E_RNA) where: Base-Base interactions energy: -50.682 where: short stacking energy: -46.528 Base-Backbone interact. energy: -0.777 local terms energy: -59.628957 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -290.696853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.696853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.696853 (E_RNA) where: Base-Base interactions energy: -178.701 where: short stacking energy: -112.566 Base-Backbone interact. energy: -0.421 local terms energy: -111.574289 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -247.777937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.777937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.777937 (E_RNA) where: Base-Base interactions energy: -160.616 where: short stacking energy: -94.972 Base-Backbone interact. energy: -0.641 local terms energy: -86.520568 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -19.129 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -224.352258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.352258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.352258 (E_RNA) where: Base-Base interactions energy: -137.889 where: short stacking energy: -81.223 Base-Backbone interact. energy: -1.130 local terms energy: -85.333743 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -217.836503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.836503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.836503 (E_RNA) where: Base-Base interactions energy: -126.903 where: short stacking energy: -90.336 Base-Backbone interact. energy: 0.190 local terms energy: -91.123896 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -190.443619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.443619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.443619 (E_RNA) where: Base-Base interactions energy: -107.952 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.239 local terms energy: -82.253122 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -208.426848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.426848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.426848 (E_RNA) where: Base-Base interactions energy: -119.151 where: short stacking energy: -74.102 Base-Backbone interact. energy: -1.450 local terms energy: -87.826050 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -178.309784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.309784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.309784 (E_RNA) where: Base-Base interactions energy: -98.795 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.234 local terms energy: -79.280996 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -144.206176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.206176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.206176 (E_RNA) where: Base-Base interactions energy: -67.784 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.454 local terms energy: -75.967901 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -135.864940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.864940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.864940 (E_RNA) where: Base-Base interactions energy: -57.375 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.111 local terms energy: -78.378412 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -9.996 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: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -113.800155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.800155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.800155 (E_RNA) where: Base-Base interactions energy: -49.751 where: short stacking energy: -48.377 Base-Backbone interact. energy: -0.166 local terms energy: -63.883770 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -283.871594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.871594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.871594 (E_RNA) where: Base-Base interactions energy: -183.729 where: short stacking energy: -106.713 Base-Backbone interact. energy: -0.713 local terms energy: -99.430454 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -243.621353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.621353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.621353 (E_RNA) where: Base-Base interactions energy: -150.121 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.238 local terms energy: -93.262254 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -225.082274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.082274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.082274 (E_RNA) where: Base-Base interactions energy: -131.922 where: short stacking energy: -92.107 Base-Backbone interact. energy: 1.138 local terms energy: -94.298126 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -17.882 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -211.972642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.972642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.972642 (E_RNA) where: Base-Base interactions energy: -126.185 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.243 local terms energy: -85.544992 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -12.475 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -208.701435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.701435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.701435 (E_RNA) where: Base-Base interactions energy: -117.177 where: short stacking energy: -83.867 Base-Backbone interact. energy: -1.197 local terms energy: -90.328155 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -196.908914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.908914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.908914 (E_RNA) where: Base-Base interactions energy: -114.247 where: short stacking energy: -79.519 Base-Backbone interact. energy: 0.264 local terms energy: -82.926132 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -149.510969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.510969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.510969 (E_RNA) where: Base-Base interactions energy: -85.133 where: short stacking energy: -72.170 Base-Backbone interact. energy: 3.984 local terms energy: -68.362593 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -156.266220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.266220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.266220 (E_RNA) where: Base-Base interactions energy: -70.519 where: short stacking energy: -69.669 Base-Backbone interact. energy: -0.157 local terms energy: -85.590807 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -124.553356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.553356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.553356 (E_RNA) where: Base-Base interactions energy: -49.418 where: short stacking energy: -49.418 Base-Backbone interact. energy: -0.025 local terms energy: -75.110009 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -5.352 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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -120.229130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.229130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.229130 (E_RNA) where: Base-Base interactions energy: -49.571 where: short stacking energy: -46.411 Base-Backbone interact. energy: -0.250 local terms energy: -70.408418 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -300.389484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.389484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389484 (E_RNA) where: Base-Base interactions energy: -185.262 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.495 local terms energy: -114.632440 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -32.624 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -226.583153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.583153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.583153 (E_RNA) where: Base-Base interactions energy: -134.434 where: short stacking energy: -98.259 Base-Backbone interact. energy: -0.266 local terms energy: -91.883176 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -22.487 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -230.866756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.866756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.866756 (E_RNA) where: Base-Base interactions energy: -136.862 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.077 local terms energy: -93.927552 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -230.193846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.193846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.193846 (E_RNA) where: Base-Base interactions energy: -143.643 where: short stacking energy: -82.340 Base-Backbone interact. energy: 0.605 local terms energy: -87.155815 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -14.281 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -217.317650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.317650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.317650 (E_RNA) where: Base-Base interactions energy: -121.255 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.425 local terms energy: -95.637453 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -139.504127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.504127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.504127 (E_RNA) where: Base-Base interactions energy: -71.949 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.619 local terms energy: -66.935863 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -183.174317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.174317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.174317 (E_RNA) where: Base-Base interactions energy: -105.565 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.390 local terms energy: -77.219291 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -156.122501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.122501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.122501 (E_RNA) where: Base-Base interactions energy: -77.422 where: short stacking energy: -58.203 Base-Backbone interact. energy: -0.088 local terms energy: -78.612378 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -15.165 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -148.305377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.305377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.305377 (E_RNA) where: Base-Base interactions energy: -78.499 where: short stacking energy: -60.555 Base-Backbone interact. energy: -0.378 local terms energy: -69.428674 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -109.750903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.750903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.750903 (E_RNA) where: Base-Base interactions energy: -48.201 where: short stacking energy: -48.183 Base-Backbone interact. energy: -0.084 local terms energy: -61.465328 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -5.769 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -285.668503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.668503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.668503 (E_RNA) where: Base-Base interactions energy: -178.007 where: short stacking energy: -104.708 Base-Backbone interact. energy: -0.135 local terms energy: -107.526745 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.570 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: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -216.699826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.699826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.699826 (E_RNA) where: Base-Base interactions energy: -121.919 where: short stacking energy: -84.538 Base-Backbone interact. energy: -0.021 local terms energy: -94.759248 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -222.590042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.590042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.590042 (E_RNA) where: Base-Base interactions energy: -125.308 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.149 local terms energy: -97.132720 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -20.044 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -210.209348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.209348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.209348 (E_RNA) where: Base-Base interactions energy: -116.777 where: short stacking energy: -79.220 Base-Backbone interact. energy: 0.249 local terms energy: -93.680501 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -195.608597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.608597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.608597 (E_RNA) where: Base-Base interactions energy: -107.799 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.111 local terms energy: -87.698342 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -152.936115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.936115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.936115 (E_RNA) where: Base-Base interactions energy: -66.471 where: short stacking energy: -61.310 Base-Backbone interact. energy: -0.363 local terms energy: -86.101807 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -192.413991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.413991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.413991 (E_RNA) where: Base-Base interactions energy: -102.121 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.463 local terms energy: -89.829796 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -125.776754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.776754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.776754 (E_RNA) where: Base-Base interactions energy: -56.530 where: short stacking energy: -54.381 Base-Backbone interact. energy: 4.509 local terms energy: -73.755058 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -111.767513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.767513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.767513 (E_RNA) where: Base-Base interactions energy: -52.189 where: short stacking energy: -48.724 Base-Backbone interact. energy: -0.149 local terms energy: -59.429503 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: 1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -128.939088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.939088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.939088 (E_RNA) where: Base-Base interactions energy: -61.797 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.208 local terms energy: -66.933880 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -290.234213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.234213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.234213 (E_RNA) where: Base-Base interactions energy: -181.637 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.006 local terms energy: -108.591237 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -224.537791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.537791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.537791 (E_RNA) where: Base-Base interactions energy: -129.540 where: short stacking energy: -88.455 Base-Backbone interact. energy: 0.010 local terms energy: -95.007901 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -20.677 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -231.096032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.096032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.096032 (E_RNA) where: Base-Base interactions energy: -131.543 where: short stacking energy: -103.232 Base-Backbone interact. energy: -0.025 local terms energy: -99.527739 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -23.180 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -194.730223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.730223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.730223 (E_RNA) where: Base-Base interactions energy: -112.565 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.630 local terms energy: -81.535422 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -208.677628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.677628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.677628 (E_RNA) where: Base-Base interactions energy: -118.505 where: short stacking energy: -86.768 Base-Backbone interact. energy: 0.019 local terms energy: -90.191267 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -24.025 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -186.962855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.962855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.962855 (E_RNA) where: Base-Base interactions energy: -106.304 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.104 local terms energy: -80.554639 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -144.711627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.711627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.711627 (E_RNA) where: Base-Base interactions energy: -64.927 where: short stacking energy: -61.788 Base-Backbone interact. energy: -0.602 local terms energy: -79.182706 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -129.626767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.626767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.626767 (E_RNA) where: Base-Base interactions energy: -47.521 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.321 local terms energy: -81.785194 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -9.672 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -122.777043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.777043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.777043 (E_RNA) where: Base-Base interactions energy: -49.748 where: short stacking energy: -49.748 Base-Backbone interact. energy: -0.606 local terms energy: -72.423808 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -7.599 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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -107.270942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.270942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.270942 (E_RNA) where: Base-Base interactions energy: -49.644 where: short stacking energy: -47.477 Base-Backbone interact. energy: -0.305 local terms energy: -57.322082 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -1.933 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: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -256.070587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.070587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.070587 (E_RNA) where: Base-Base interactions energy: -146.505 where: short stacking energy: -109.731 Base-Backbone interact. energy: -0.364 local terms energy: -109.201492 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -264.924039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.924039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.924039 (E_RNA) where: Base-Base interactions energy: -159.439 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.021 local terms energy: -105.464279 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -30.690 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -224.960520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.960520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.960520 (E_RNA) where: Base-Base interactions energy: -127.416 where: short stacking energy: -85.174 Base-Backbone interact. energy: -1.145 local terms energy: -96.399818 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -221.202187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.202187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.202187 (E_RNA) where: Base-Base interactions energy: -127.278 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.091 local terms energy: -93.833816 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -226.416621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.416621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.416621 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.024 local terms energy: -89.717452 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -187.885844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.885844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.885844 (E_RNA) where: Base-Base interactions energy: -100.494 where: short stacking energy: -69.867 Base-Backbone interact. energy: -1.358 local terms energy: -86.034407 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -139.080500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.080500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.080500 (E_RNA) where: Base-Base interactions energy: -62.118 where: short stacking energy: -61.032 Base-Backbone interact. energy: 0.102 local terms energy: -77.064318 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -148.104224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.104224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.104224 (E_RNA) where: Base-Base interactions energy: -70.271 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.117 local terms energy: -77.716487 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -115.881795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.881795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.881795 (E_RNA) where: Base-Base interactions energy: -46.482 where: short stacking energy: -45.670 Base-Backbone interact. energy: -1.133 local terms energy: -68.266290 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -102.791708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.791708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.791708 (E_RNA) where: Base-Base interactions energy: -51.154 where: short stacking energy: -34.742 Base-Backbone interact. energy: -1.509 local terms energy: -50.129072 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: 2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -252.682139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.682139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.682139 (E_RNA) where: Base-Base interactions energy: -150.262 where: short stacking energy: -110.151 Base-Backbone interact. energy: -0.083 local terms energy: -102.337619 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -23.233 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -277.982440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.982440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.982440 (E_RNA) where: Base-Base interactions energy: -166.321 where: short stacking energy: -108.238 Base-Backbone interact. energy: -0.029 local terms energy: -111.631938 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -30.861 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -233.024534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.024534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.024534 (E_RNA) where: Base-Base interactions energy: -131.683 where: short stacking energy: -80.636 Base-Backbone interact. energy: -0.078 local terms energy: -101.263820 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -24.765 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -224.175474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.175474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.175474 (E_RNA) where: Base-Base interactions energy: -121.909 where: short stacking energy: -86.791 Base-Backbone interact. energy: -2.091 local terms energy: -100.176139 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -22.020 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: 139 Temperature: 1.100000 Total energy: -208.921496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.921496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.921496 (E_RNA) where: Base-Base interactions energy: -116.020 where: short stacking energy: -81.182 Base-Backbone interact. energy: -0.460 local terms energy: -92.440864 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -200.185435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.185435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.185435 (E_RNA) where: Base-Base interactions energy: -113.820 where: short stacking energy: -86.545 Base-Backbone interact. energy: 1.333 local terms energy: -87.698270 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -15.781 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -143.613423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.613423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.613423 (E_RNA) where: Base-Base interactions energy: -58.755 where: short stacking energy: -52.275 Base-Backbone interact. energy: -1.898 local terms energy: -82.960941 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -139.978128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.978128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.978128 (E_RNA) where: Base-Base interactions energy: -80.470 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.012 local terms energy: -59.496646 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -8.441 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -112.027261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.027261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.027261 (E_RNA) where: Base-Base interactions energy: -38.986 where: short stacking energy: -39.086 Base-Backbone interact. energy: 1.390 local terms energy: -74.431145 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -2.781 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -112.960948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.960948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.960948 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -41.874 Base-Backbone interact. energy: -0.477 local terms energy: -70.610103 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -1.519 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -281.990190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.990190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.990190 (E_RNA) where: Base-Base interactions energy: -168.527 where: short stacking energy: -112.314 Base-Backbone interact. energy: 0.713 local terms energy: -114.176662 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -250.722662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.722662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.722662 (E_RNA) where: Base-Base interactions energy: -144.826 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.650 local terms energy: -105.246192 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -239.678199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.678199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.678199 (E_RNA) where: Base-Base interactions energy: -141.568 where: short stacking energy: -98.853 Base-Backbone interact. energy: -0.001 local terms energy: -98.109716 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -197.633730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.633730 (E_RNA) where: Base-Base interactions energy: -122.736 where: short stacking energy: -72.545 Base-Backbone interact. energy: -0.806 local terms energy: -74.091660 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -9.198 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -210.531205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.531205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.531205 (E_RNA) where: Base-Base interactions energy: -122.204 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.079 local terms energy: -88.248084 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -18.339 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: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -193.755027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.755027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.755027 (E_RNA) where: Base-Base interactions energy: -113.610 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.617 local terms energy: -79.527939 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -16.167 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -144.623821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.623821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.623821 (E_RNA) where: Base-Base interactions energy: -74.521 where: short stacking energy: -54.264 Base-Backbone interact. energy: -0.600 local terms energy: -69.503450 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -9.068 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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -150.225913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.225913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.225913 (E_RNA) where: Base-Base interactions energy: -70.801 where: short stacking energy: -63.980 Base-Backbone interact. energy: -0.283 local terms energy: -79.142433 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -12.221 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -126.819101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.819101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.819101 (E_RNA) where: Base-Base interactions energy: -60.020 where: short stacking energy: -55.782 Base-Backbone interact. energy: 0.653 local terms energy: -67.452639 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -123.736290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.736290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.736290 (E_RNA) where: Base-Base interactions energy: -58.905 where: short stacking energy: -58.412 Base-Backbone interact. energy: -0.099 local terms energy: -64.732277 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -290.869476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.869476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.869476 (E_RNA) where: Base-Base interactions energy: -187.308 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.132 local terms energy: -103.428624 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -263.588731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.588731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.588731 (E_RNA) where: Base-Base interactions energy: -161.869 where: short stacking energy: -109.036 Base-Backbone interact. energy: -0.218 local terms energy: -101.501749 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -227.397755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.397755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.397755 (E_RNA) where: Base-Base interactions energy: -127.372 where: short stacking energy: -101.080 Base-Backbone interact. energy: -0.106 local terms energy: -99.919467 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -224.900150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.900150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.900150 (E_RNA) where: Base-Base interactions energy: -140.079 where: short stacking energy: -78.396 Base-Backbone interact. energy: -0.184 local terms energy: -84.637151 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -202.592889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.592889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.592889 (E_RNA) where: Base-Base interactions energy: -111.750 where: short stacking energy: -91.005 Base-Backbone interact. energy: -0.436 local terms energy: -90.406546 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -181.002469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.002469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.002469 (E_RNA) where: Base-Base interactions energy: -89.954 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.164 local terms energy: -90.884456 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -11.145 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -134.772873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.772873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.772873 (E_RNA) where: Base-Base interactions energy: -70.239 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.532 local terms energy: -64.002477 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -8.017 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -154.601854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.601854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.601854 (E_RNA) where: Base-Base interactions energy: -81.754 where: short stacking energy: -71.636 Base-Backbone interact. energy: 0.180 local terms energy: -73.026913 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -132.783350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.783350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.783350 (E_RNA) where: Base-Base interactions energy: -56.545 where: short stacking energy: -49.054 Base-Backbone interact. energy: -0.124 local terms energy: -76.114286 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -11.867 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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -123.100531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.100531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.100531 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.063 local terms energy: -73.570330 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -303.493788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.493788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.493788 (E_RNA) where: Base-Base interactions energy: -186.985 where: short stacking energy: -108.498 Base-Backbone interact. energy: -0.114 local terms energy: -116.394757 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -243.845704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.845704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.845704 (E_RNA) where: Base-Base interactions energy: -137.143 where: short stacking energy: -92.325 Base-Backbone interact. energy: -0.277 local terms energy: -106.425671 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -210.059030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.059030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.059030 (E_RNA) where: Base-Base interactions energy: -122.342 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.177 local terms energy: -87.540678 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -200.397152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.397152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.397152 (E_RNA) where: Base-Base interactions energy: -113.763 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.554 local terms energy: -86.080662 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -18.069 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -216.831217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.831217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.831217 (E_RNA) where: Base-Base interactions energy: -131.172 where: short stacking energy: -96.274 Base-Backbone interact. energy: -0.330 local terms energy: -85.329501 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -204.023894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.023894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.023894 (E_RNA) where: Base-Base interactions energy: -110.052 where: short stacking energy: -84.030 Base-Backbone interact. energy: -0.215 local terms energy: -93.757299 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -174.689210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.689210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.689210 (E_RNA) where: Base-Base interactions energy: -96.689 where: short stacking energy: -67.800 Base-Backbone interact. energy: 0.398 local terms energy: -78.397632 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -16.060 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -129.537510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.537510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.537510 (E_RNA) where: Base-Base interactions energy: -63.035 where: short stacking energy: -59.031 Base-Backbone interact. energy: 0.972 local terms energy: -67.474563 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -7.930 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -130.336565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.336565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.336565 (E_RNA) where: Base-Base interactions energy: -62.054 where: short stacking energy: -43.709 Base-Backbone interact. energy: 0.289 local terms energy: -68.571005 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -12.449 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -124.508982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.508982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.508982 (E_RNA) where: Base-Base interactions energy: -62.317 where: short stacking energy: -44.755 Base-Backbone interact. energy: -0.435 local terms energy: -61.757667 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -273.032644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.032644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.032644 (E_RNA) where: Base-Base interactions energy: -164.031 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.013 local terms energy: -108.988389 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -233.895962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.895962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895962 (E_RNA) where: Base-Base interactions energy: -132.781 where: short stacking energy: -96.694 Base-Backbone interact. energy: -0.007 local terms energy: -101.107539 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -248.631206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.631206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.631206 (E_RNA) where: Base-Base interactions energy: -150.546 where: short stacking energy: -99.147 Base-Backbone interact. energy: -0.122 local terms energy: -97.962893 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -14.831 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: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -213.519424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.519424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.519424 (E_RNA) where: Base-Base interactions energy: -119.042 where: short stacking energy: -86.934 Base-Backbone interact. energy: -0.422 local terms energy: -94.055600 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -190.303578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.303578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.303578 (E_RNA) where: Base-Base interactions energy: -101.670 where: short stacking energy: -75.466 Base-Backbone interact. energy: -0.135 local terms energy: -88.499058 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -14.802 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: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -199.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.067489 (E_RNA) where: Base-Base interactions energy: -110.006 where: short stacking energy: -71.572 Base-Backbone interact. energy: -0.203 local terms energy: -88.857971 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -197.583579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.583579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.583579 (E_RNA) where: Base-Base interactions energy: -97.107 where: short stacking energy: -61.207 Base-Backbone interact. energy: -0.139 local terms energy: -100.336984 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -17.662 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -130.153645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.153645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.153645 (E_RNA) where: Base-Base interactions energy: -76.182 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.206 local terms energy: -53.764933 where: bonds (distance) C4'-P energy: -6.244 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -3.224 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -138.504607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.504607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.504607 (E_RNA) where: Base-Base interactions energy: -67.773 where: short stacking energy: -53.730 Base-Backbone interact. energy: -0.466 local terms energy: -70.266132 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -113.024025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.024025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.024025 (E_RNA) where: Base-Base interactions energy: -47.792 where: short stacking energy: -46.106 Base-Backbone interact. energy: -0.379 local terms energy: -64.853664 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -4.304 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -300.487230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.487230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.487230 (E_RNA) where: Base-Base interactions energy: -190.426 where: short stacking energy: -108.917 Base-Backbone interact. energy: -0.103 local terms energy: -109.957623 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -237.090158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.090158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.090158 (E_RNA) where: Base-Base interactions energy: -137.056 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.758 local terms energy: -99.275251 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -20.256 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -242.394691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.394691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.394691 (E_RNA) where: Base-Base interactions energy: -139.280 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.403 local terms energy: -102.711463 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -243.489216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.489216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.489216 (E_RNA) where: Base-Base interactions energy: -159.632 where: short stacking energy: -102.908 Base-Backbone interact. energy: -0.281 local terms energy: -83.576013 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -19.489 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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -193.151617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.151617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.151617 (E_RNA) where: Base-Base interactions energy: -104.535 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.094 local terms energy: -88.522956 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -16.130 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: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -190.683164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.683164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.683164 (E_RNA) where: Base-Base interactions energy: -108.368 where: short stacking energy: -79.598 Base-Backbone interact. energy: -1.204 local terms energy: -81.111071 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -14.457 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -152.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.907944 (E_RNA) where: Base-Base interactions energy: -70.852 where: short stacking energy: -68.049 Base-Backbone interact. energy: -0.577 local terms energy: -81.479293 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -157.527483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.527483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.527483 (E_RNA) where: Base-Base interactions energy: -87.513 where: short stacking energy: -57.352 Base-Backbone interact. energy: -0.629 local terms energy: -69.386080 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.430 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -124.823690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.823690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.823690 (E_RNA) where: Base-Base interactions energy: -54.704 where: short stacking energy: -54.704 Base-Backbone interact. energy: 1.720 local terms energy: -71.839889 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -131.002624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.002624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.002624 (E_RNA) where: Base-Base interactions energy: -59.102 where: short stacking energy: -57.241 Base-Backbone interact. energy: -0.118 local terms energy: -71.783203 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -7.674 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -302.520247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.520247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.520247 (E_RNA) where: Base-Base interactions energy: -197.224 where: short stacking energy: -108.181 Base-Backbone interact. energy: -0.291 local terms energy: -105.005690 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -238.960337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.960337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.960337 (E_RNA) where: Base-Base interactions energy: -149.083 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.751 local terms energy: -89.126563 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -242.665058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.665058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.665058 (E_RNA) where: Base-Base interactions energy: -132.101 where: short stacking energy: -103.792 Base-Backbone interact. energy: -0.006 local terms energy: -110.558200 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -26.326 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -224.022649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.022649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.022649 (E_RNA) where: Base-Base interactions energy: -123.861 where: short stacking energy: -94.598 Base-Backbone interact. energy: -0.112 local terms energy: -100.050032 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -209.685477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.685477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.685477 (E_RNA) where: Base-Base interactions energy: -127.680 where: short stacking energy: -84.945 Base-Backbone interact. energy: 0.533 local terms energy: -82.537936 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -16.834 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: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -143.877330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.877330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.877330 (E_RNA) where: Base-Base interactions energy: -75.215 where: short stacking energy: -60.021 Base-Backbone interact. energy: -0.133 local terms energy: -68.529077 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -5.244 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -161.730867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.730867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.730867 (E_RNA) where: Base-Base interactions energy: -94.892 where: short stacking energy: -56.809 Base-Backbone interact. energy: 0.359 local terms energy: -67.197993 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -1.893 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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -137.025798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.025798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.025798 (E_RNA) where: Base-Base interactions energy: -57.996 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.913 local terms energy: -78.117231 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -162.617233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.617233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.617233 (E_RNA) where: Base-Base interactions energy: -87.839 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.203 local terms energy: -74.574516 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -112.350970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.350970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.350970 (E_RNA) where: Base-Base interactions energy: -48.485 where: short stacking energy: -48.313 Base-Backbone interact. energy: -0.093 local terms energy: -63.772934 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -4.414 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -303.181662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.181662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.181662 (E_RNA) where: Base-Base interactions energy: -193.580 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.033 local terms energy: -109.568178 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -27.870 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -247.661914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.661914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.661914 (E_RNA) where: Base-Base interactions energy: -148.037 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.066 local terms energy: -99.558803 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -224.864738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.864738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.864738 (E_RNA) where: Base-Base interactions energy: -123.635 where: short stacking energy: -85.867 Base-Backbone interact. energy: -0.775 local terms energy: -100.454946 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -209.237033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.237033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.237033 (E_RNA) where: Base-Base interactions energy: -116.918 where: short stacking energy: -85.133 Base-Backbone interact. energy: 0.137 local terms energy: -92.455317 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -18.319 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: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -179.813160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.813160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.813160 (E_RNA) where: Base-Base interactions energy: -100.116 where: short stacking energy: -69.144 Base-Backbone interact. energy: -0.087 local terms energy: -79.610598 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -13.673 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -164.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.073907 (E_RNA) where: Base-Base interactions energy: -84.642 where: short stacking energy: -64.924 Base-Backbone interact. energy: -0.006 local terms energy: -79.426297 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -174.965012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.965012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.965012 (E_RNA) where: Base-Base interactions energy: -101.646 where: short stacking energy: -73.088 Base-Backbone interact. energy: -1.459 local terms energy: -71.860456 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -4.686 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -117.420745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.420745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.420745 (E_RNA) where: Base-Base interactions energy: -54.438 where: short stacking energy: -54.445 Base-Backbone interact. energy: 1.362 local terms energy: -64.344116 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -155.755075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.755075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.755075 (E_RNA) where: Base-Base interactions energy: -72.923 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.541 local terms energy: -82.291172 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -98.941451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.941451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.941451 (E_RNA) where: Base-Base interactions energy: -36.518 where: short stacking energy: -36.518 Base-Backbone interact. energy: -1.559 local terms energy: -60.864802 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: 1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -275.992668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.992668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.992668 (E_RNA) where: Base-Base interactions energy: -170.593 where: short stacking energy: -99.008 Base-Backbone interact. energy: -0.062 local terms energy: -105.337716 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -246.156534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.156534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.156534 (E_RNA) where: Base-Base interactions energy: -138.924 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.009 local terms energy: -107.222855 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -241.560739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.560739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.560739 (E_RNA) where: Base-Base interactions energy: -142.511 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.056 local terms energy: -98.993667 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -18.377 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -201.131593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.131593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.131593 (E_RNA) where: Base-Base interactions energy: -121.226 where: short stacking energy: -74.045 Base-Backbone interact. energy: 0.905 local terms energy: -80.810287 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -203.795965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.795965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.795965 (E_RNA) where: Base-Base interactions energy: -124.509 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.573 local terms energy: -78.713950 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -171.246737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.246737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.246737 (E_RNA) where: Base-Base interactions energy: -101.448 where: short stacking energy: -53.443 Base-Backbone interact. energy: -2.459 local terms energy: -67.339546 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -1.815 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -159.738752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.738752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.738752 (E_RNA) where: Base-Base interactions energy: -76.767 where: short stacking energy: -67.211 Base-Backbone interact. energy: -0.269 local terms energy: -82.703602 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -176.591798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.591798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.591798 (E_RNA) where: Base-Base interactions energy: -106.931 where: short stacking energy: -77.210 Base-Backbone interact. energy: -0.108 local terms energy: -69.552320 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -10.417 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -143.393730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.393730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.393730 (E_RNA) where: Base-Base interactions energy: -74.522 where: short stacking energy: -60.399 Base-Backbone interact. energy: 0.551 local terms energy: -69.423254 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -109.118845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.118845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118845 (E_RNA) where: Base-Base interactions energy: -50.454 where: short stacking energy: -46.972 Base-Backbone interact. energy: -0.425 local terms energy: -58.239641 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -275.570515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.570515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.570515 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -113.096 Base-Backbone interact. energy: -0.101 local terms energy: -100.841648 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -243.436395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.436395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.436395 (E_RNA) where: Base-Base interactions energy: -136.798 where: short stacking energy: -98.170 Base-Backbone interact. energy: -0.007 local terms energy: -106.630620 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -27.162 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -221.917469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.917469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.917469 (E_RNA) where: Base-Base interactions energy: -125.384 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.841 local terms energy: -95.693126 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -239.087680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.087680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.087680 (E_RNA) where: Base-Base interactions energy: -142.174 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.919 local terms energy: -95.994928 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -19.834 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: 148 Temperature: 1.100000 Total energy: -218.640203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.640203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.640203 (E_RNA) where: Base-Base interactions energy: -124.799 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.219 local terms energy: -93.622031 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -21.434 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -194.774303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.774303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.774303 (E_RNA) where: Base-Base interactions energy: -109.194 where: short stacking energy: -83.789 Base-Backbone interact. energy: -0.442 local terms energy: -85.138458 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -17.649 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -166.132619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.132619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.132619 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -53.685 Base-Backbone interact. energy: -1.307 local terms energy: -78.887415 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -9.244 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -144.355795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.355795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.355795 (E_RNA) where: Base-Base interactions energy: -61.492 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.292 local terms energy: -82.571392 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -115.299481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.299481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.299481 (E_RNA) where: Base-Base interactions energy: -42.130 where: short stacking energy: -35.125 Base-Backbone interact. energy: -0.468 local terms energy: -72.701655 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -116.341936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.341936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.341936 (E_RNA) where: Base-Base interactions energy: -50.822 where: short stacking energy: -49.320 Base-Backbone interact. energy: 1.134 local terms energy: -66.653350 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -9.214 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -296.446334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.446334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.446334 (E_RNA) where: Base-Base interactions energy: -192.982 where: short stacking energy: -116.380 Base-Backbone interact. energy: 0.036 local terms energy: -103.500578 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -243.186580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.186580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.186580 (E_RNA) where: Base-Base interactions energy: -145.837 where: short stacking energy: -96.057 Base-Backbone interact. energy: 0.183 local terms energy: -97.532301 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -230.711057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.711057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.711057 (E_RNA) where: Base-Base interactions energy: -129.384 where: short stacking energy: -95.581 Base-Backbone interact. energy: -0.031 local terms energy: -101.295810 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -21.558 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: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -243.888189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.888189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.888189 (E_RNA) where: Base-Base interactions energy: -146.935 where: short stacking energy: -89.762 Base-Backbone interact. energy: 0.584 local terms energy: -97.537499 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -17.301 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: 149 Temperature: 1.100000 Total energy: -231.823245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.823245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.823245 (E_RNA) where: Base-Base interactions energy: -132.819 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.041 local terms energy: -98.962933 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -20.314 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -196.070018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.070018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.070018 (E_RNA) where: Base-Base interactions energy: -104.537 where: short stacking energy: -68.767 Base-Backbone interact. energy: -1.800 local terms energy: -89.733126 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -9.297 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: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -155.121645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.121645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.121645 (E_RNA) where: Base-Base interactions energy: -77.991 where: short stacking energy: -72.869 Base-Backbone interact. energy: 0.719 local terms energy: -77.850331 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -126.584559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.584559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.584559 (E_RNA) where: Base-Base interactions energy: -47.517 where: short stacking energy: -45.060 Base-Backbone interact. energy: -0.700 local terms energy: -78.367640 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -3.341 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -108.248190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.248190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.248190 (E_RNA) where: Base-Base interactions energy: -42.365 where: short stacking energy: -42.365 Base-Backbone interact. energy: -0.316 local terms energy: -65.567767 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -2.824 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: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -118.534346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.534346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.534346 (E_RNA) where: Base-Base interactions energy: -45.320 where: short stacking energy: -45.275 Base-Backbone interact. energy: 0.006 local terms energy: -73.220157 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -293.391665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.391665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.391665 (E_RNA) where: Base-Base interactions energy: -189.681 where: short stacking energy: -112.495 Base-Backbone interact. energy: -0.045 local terms energy: -103.665438 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -27.063 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -249.998249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.998249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.998249 (E_RNA) where: Base-Base interactions energy: -157.169 where: short stacking energy: -105.313 Base-Backbone interact. energy: 0.029 local terms energy: -92.858501 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -19.448 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -238.633709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.633709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.633709 (E_RNA) where: Base-Base interactions energy: -132.107 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.198 local terms energy: -106.328805 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -23.102 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -224.181077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.181077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.181077 (E_RNA) where: Base-Base interactions energy: -131.492 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.878 local terms energy: -91.811165 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -18.792 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -205.866994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.866994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.866994 (E_RNA) where: Base-Base interactions energy: -116.283 where: short stacking energy: -81.301 Base-Backbone interact. energy: -0.414 local terms energy: -89.170293 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -23.940 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -190.672730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.672730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.672730 (E_RNA) where: Base-Base interactions energy: -106.246 where: short stacking energy: -75.367 Base-Backbone interact. energy: -0.158 local terms energy: -84.268388 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -140.837522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.837522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.837522 (E_RNA) where: Base-Base interactions energy: -74.390 where: short stacking energy: -73.196 Base-Backbone interact. energy: 0.249 local terms energy: -66.696201 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -7.160 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -136.792860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.792860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.792860 (E_RNA) where: Base-Base interactions energy: -70.645 where: short stacking energy: -55.765 Base-Backbone interact. energy: -0.451 local terms energy: -65.696461 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -121.388699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.388699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.388699 (E_RNA) where: Base-Base interactions energy: -40.534 where: short stacking energy: -40.534 Base-Backbone interact. energy: -0.540 local terms energy: -80.314903 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -110.561549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.561549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.561549 (E_RNA) where: Base-Base interactions energy: -40.070 where: short stacking energy: -40.070 Base-Backbone interact. energy: -0.298 local terms energy: -70.193669 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -285.822875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.822875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.822875 (E_RNA) where: Base-Base interactions energy: -182.650 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.737 local terms energy: -102.436039 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -251.988093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.988093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.988093 (E_RNA) where: Base-Base interactions energy: -143.479 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.238 local terms energy: -108.271656 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -224.714660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.714660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.714660 (E_RNA) where: Base-Base interactions energy: -132.272 where: short stacking energy: -104.184 Base-Backbone interact. energy: 0.984 local terms energy: -93.427283 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -232.078875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.078875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.078875 (E_RNA) where: Base-Base interactions energy: -136.175 where: short stacking energy: -101.071 Base-Backbone interact. energy: -0.072 local terms energy: -95.831474 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -194.255039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.255039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.255039 (E_RNA) where: Base-Base interactions energy: -108.866 where: short stacking energy: -58.433 Base-Backbone interact. energy: -1.203 local terms energy: -84.185772 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -178.036688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.036688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.036688 (E_RNA) where: Base-Base interactions energy: -104.150 where: short stacking energy: -69.347 Base-Backbone interact. energy: -0.235 local terms energy: -73.651653 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -7.931 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -129.437540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.437540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.437540 (E_RNA) where: Base-Base interactions energy: -65.903 where: short stacking energy: -57.727 Base-Backbone interact. energy: -0.996 local terms energy: -62.538279 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -134.961089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.961089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.961089 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -48.497 Base-Backbone interact. energy: -0.083 local terms energy: -86.044234 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -134.539928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.539928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.539928 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -53.215 Base-Backbone interact. energy: -0.498 local terms energy: -70.154838 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -120.429871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.429871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.429871 (E_RNA) where: Base-Base interactions energy: -55.353 where: short stacking energy: -51.671 Base-Backbone interact. energy: -1.567 local terms energy: -63.509957 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -285.766745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.766745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.766745 (E_RNA) where: Base-Base interactions energy: -173.161 where: short stacking energy: -96.807 Base-Backbone interact. energy: -0.777 local terms energy: -111.828914 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -250.353765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.353765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.353765 (E_RNA) where: Base-Base interactions energy: -140.991 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.026 local terms energy: -109.336595 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -232.852485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.852485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.852485 (E_RNA) where: Base-Base interactions energy: -128.644 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.131 local terms energy: -104.077122 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -21.055 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -222.400968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.400968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.400968 (E_RNA) where: Base-Base interactions energy: -118.522 where: short stacking energy: -87.505 Base-Backbone interact. energy: -0.174 local terms energy: -103.705325 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -218.581376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.581376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.581376 (E_RNA) where: Base-Base interactions energy: -119.596 where: short stacking energy: -80.612 Base-Backbone interact. energy: 0.126 local terms energy: -99.111278 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -26.339 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -197.372681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.372681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.372681 (E_RNA) where: Base-Base interactions energy: -111.262 where: short stacking energy: -75.683 Base-Backbone interact. energy: -0.929 local terms energy: -85.181249 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -18.838 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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -149.391854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.391854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.391854 (E_RNA) where: Base-Base interactions energy: -67.013 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.063 local terms energy: -82.315792 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -7.603 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -126.301645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.301645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.301645 (E_RNA) where: Base-Base interactions energy: -51.494 where: short stacking energy: -50.758 Base-Backbone interact. energy: -0.069 local terms energy: -74.738271 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -115.054004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.054004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.054004 (E_RNA) where: Base-Base interactions energy: -50.215 where: short stacking energy: -38.094 Base-Backbone interact. energy: 0.622 local terms energy: -65.460549 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -118.687033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.687033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.687033 (E_RNA) where: Base-Base interactions energy: -52.214 where: short stacking energy: -46.339 Base-Backbone interact. energy: -0.580 local terms energy: -65.892322 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -265.453427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.453427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.453427 (E_RNA) where: Base-Base interactions energy: -161.507 where: short stacking energy: -97.841 Base-Backbone interact. energy: -0.017 local terms energy: -103.928847 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -233.483128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.483128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.483128 (E_RNA) where: Base-Base interactions energy: -140.689 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.596 local terms energy: -92.197823 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -19.926 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -225.498315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.498315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.498315 (E_RNA) where: Base-Base interactions energy: -129.855 where: short stacking energy: -101.093 Base-Backbone interact. energy: -0.291 local terms energy: -95.352426 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -215.872091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.872091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.872091 (E_RNA) where: Base-Base interactions energy: -126.064 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.235 local terms energy: -89.572211 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -223.939807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.939807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.939807 (E_RNA) where: Base-Base interactions energy: -125.686 where: short stacking energy: -91.535 Base-Backbone interact. energy: -0.435 local terms energy: -97.818732 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -187.130954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.130954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.130954 (E_RNA) where: Base-Base interactions energy: -101.081 where: short stacking energy: -62.482 Base-Backbone interact. energy: -0.168 local terms energy: -85.881636 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -132.440582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.440582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.440582 (E_RNA) where: Base-Base interactions energy: -63.068 where: short stacking energy: -59.717 Base-Backbone interact. energy: -0.078 local terms energy: -69.294629 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -127.869113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.869113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.869113 (E_RNA) where: Base-Base interactions energy: -58.155 where: short stacking energy: -58.655 Base-Backbone interact. energy: -0.109 local terms energy: -69.605658 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -7.473 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -106.806231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.806231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.806231 (E_RNA) where: Base-Base interactions energy: -39.696 where: short stacking energy: -37.035 Base-Backbone interact. energy: 3.103 local terms energy: -70.213420 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: 2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -101.725288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.725288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.725288 (E_RNA) where: Base-Base interactions energy: -47.896 where: short stacking energy: -41.893 Base-Backbone interact. energy: -0.430 local terms energy: -53.398745 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -254.311029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.311029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.311029 (E_RNA) where: Base-Base interactions energy: -145.718 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.247 local terms energy: -108.346682 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -24.330 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: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -237.508645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.508645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.508645 (E_RNA) where: Base-Base interactions energy: -135.507 where: short stacking energy: -100.465 Base-Backbone interact. energy: -0.058 local terms energy: -101.944215 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -248.001882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.001882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.001882 (E_RNA) where: Base-Base interactions energy: -142.819 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.069 local terms energy: -105.113541 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -204.172724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.172724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.172724 (E_RNA) where: Base-Base interactions energy: -116.702 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.360 local terms energy: -87.110584 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -210.875006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.875006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.875006 (E_RNA) where: Base-Base interactions energy: -117.933 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.327 local terms energy: -92.614872 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -195.009471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.009471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.009471 (E_RNA) where: Base-Base interactions energy: -106.402 where: short stacking energy: -72.293 Base-Backbone interact. energy: 0.073 local terms energy: -88.680012 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -16.292 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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -139.777738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.777738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.777738 (E_RNA) where: Base-Base interactions energy: -74.134 where: short stacking energy: -70.766 Base-Backbone interact. energy: -0.296 local terms energy: -65.347783 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -126.565170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.565170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.565170 (E_RNA) where: Base-Base interactions energy: -61.174 where: short stacking energy: -39.396 Base-Backbone interact. energy: -0.253 local terms energy: -65.138417 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.876 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: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -124.742423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.742423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.742423 (E_RNA) where: Base-Base interactions energy: -48.438 where: short stacking energy: -48.137 Base-Backbone interact. energy: -0.191 local terms energy: -76.113592 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -113.599117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.599117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.599117 (E_RNA) where: Base-Base interactions energy: -44.568 where: short stacking energy: -43.793 Base-Backbone interact. energy: -0.120 local terms energy: -68.910815 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -264.119670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.119670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.119670 (E_RNA) where: Base-Base interactions energy: -158.405 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.049 local terms energy: -105.666429 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -244.241949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.241949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.241949 (E_RNA) where: Base-Base interactions energy: -138.947 where: short stacking energy: -104.579 Base-Backbone interact. energy: -1.208 local terms energy: -104.087389 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -22.283 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: 155 Temperature: 1.000000 Total energy: -248.621425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.621425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.621425 (E_RNA) where: Base-Base interactions energy: -143.769 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.417 local terms energy: -104.435017 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -26.966 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -238.700121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.700121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.700121 (E_RNA) where: Base-Base interactions energy: -142.066 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.005 local terms energy: -96.629529 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -197.270247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.270247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.270247 (E_RNA) where: Base-Base interactions energy: -102.649 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.259 local terms energy: -94.362274 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -137.340178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.340178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.340178 (E_RNA) where: Base-Base interactions energy: -59.379 where: short stacking energy: -59.379 Base-Backbone interact. energy: -0.195 local terms energy: -77.765674 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -200.913105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.913105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.913105 (E_RNA) where: Base-Base interactions energy: -113.193 where: short stacking energy: -76.853 Base-Backbone interact. energy: -0.131 local terms energy: -87.589621 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -14.457 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: 155 Temperature: 1.250000 Total energy: -159.754376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.754376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.754376 (E_RNA) where: Base-Base interactions energy: -85.611 where: short stacking energy: -43.091 Base-Backbone interact. energy: -0.322 local terms energy: -73.822011 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -6.272 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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -128.818365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.818365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.818365 (E_RNA) where: Base-Base interactions energy: -55.440 where: short stacking energy: -44.628 Base-Backbone interact. energy: -0.661 local terms energy: -72.718007 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -1.512 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: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -114.909049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.909049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.909049 (E_RNA) where: Base-Base interactions energy: -55.024 where: short stacking energy: -53.450 Base-Backbone interact. energy: -0.466 local terms energy: -59.418217 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -261.099008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.099008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.099008 (E_RNA) where: Base-Base interactions energy: -153.025 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.499 local terms energy: -107.574827 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -251.963774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.963774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.963774 (E_RNA) where: Base-Base interactions energy: -146.019 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.343 local terms energy: -105.601878 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -232.355382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.355382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.355382 (E_RNA) where: Base-Base interactions energy: -135.899 where: short stacking energy: -98.976 Base-Backbone interact. energy: -0.419 local terms energy: -96.037312 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -23.763 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: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -229.772265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.772265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.772265 (E_RNA) where: Base-Base interactions energy: -126.202 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.072 local terms energy: -103.498443 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -208.630421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.630421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.630421 (E_RNA) where: Base-Base interactions energy: -121.301 where: short stacking energy: -89.490 Base-Backbone interact. energy: 1.584 local terms energy: -88.912559 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -159.845466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.845466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.845466 (E_RNA) where: Base-Base interactions energy: -85.504 where: short stacking energy: -67.377 Base-Backbone interact. energy: -0.232 local terms energy: -74.110047 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -11.055 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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -195.217032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.217032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.217032 (E_RNA) where: Base-Base interactions energy: -118.829 where: short stacking energy: -74.596 Base-Backbone interact. energy: -2.019 local terms energy: -74.369339 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -164.871358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.871358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.871358 (E_RNA) where: Base-Base interactions energy: -87.474 where: short stacking energy: -63.037 Base-Backbone interact. energy: -0.223 local terms energy: -77.174666 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -8.161 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -123.543503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.543503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.543503 (E_RNA) where: Base-Base interactions energy: -54.308 where: short stacking energy: -54.683 Base-Backbone interact. energy: -0.079 local terms energy: -69.156535 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -112.641287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.641287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.641287 (E_RNA) where: Base-Base interactions energy: -58.615 where: short stacking energy: -54.922 Base-Backbone interact. energy: 1.318 local terms energy: -55.343971 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -3.718 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -271.665914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.665914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.665914 (E_RNA) where: Base-Base interactions energy: -161.600 where: short stacking energy: -122.579 Base-Backbone interact. energy: -0.636 local terms energy: -109.429315 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -30.672 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -260.247117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.247117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.247117 (E_RNA) where: Base-Base interactions energy: -154.219 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.086 local terms energy: -105.941946 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -238.707286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.707286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.707286 (E_RNA) where: Base-Base interactions energy: -139.431 where: short stacking energy: -104.149 Base-Backbone interact. energy: -0.690 local terms energy: -98.587099 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -20.593 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -223.507927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.507927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.507927 (E_RNA) where: Base-Base interactions energy: -115.482 where: short stacking energy: -95.569 Base-Backbone interact. energy: 1.373 local terms energy: -109.398595 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -20.516 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -210.184033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.184033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.184033 (E_RNA) where: Base-Base interactions energy: -122.712 where: short stacking energy: -82.606 Base-Backbone interact. energy: -1.656 local terms energy: -85.816478 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -11.830 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: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -200.568260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.568260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.568260 (E_RNA) where: Base-Base interactions energy: -117.988 where: short stacking energy: -79.118 Base-Backbone interact. energy: -0.110 local terms energy: -82.470536 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -18.361 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -188.763226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.763226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.763226 (E_RNA) where: Base-Base interactions energy: -115.061 where: short stacking energy: -76.308 Base-Backbone interact. energy: 0.292 local terms energy: -73.994653 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -9.146 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -146.552324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.552324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.552324 (E_RNA) where: Base-Base interactions energy: -83.925 where: short stacking energy: -69.241 Base-Backbone interact. energy: -0.424 local terms energy: -62.203618 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -9.560 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: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -128.515596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.515596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.515596 (E_RNA) where: Base-Base interactions energy: -65.699 where: short stacking energy: -48.472 Base-Backbone interact. energy: -0.078 local terms energy: -62.738617 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -118.180012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.180012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.180012 (E_RNA) where: Base-Base interactions energy: -52.621 where: short stacking energy: -28.234 Base-Backbone interact. energy: -0.683 local terms energy: -64.875532 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.267 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -283.756834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.756834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.756834 (E_RNA) where: Base-Base interactions energy: -168.563 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.508 local terms energy: -114.686583 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -243.669007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.669007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.669007 (E_RNA) where: Base-Base interactions energy: -141.416 where: short stacking energy: -98.182 Base-Backbone interact. energy: -1.286 local terms energy: -100.966566 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -23.834 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -226.075102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.075102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.075102 (E_RNA) where: Base-Base interactions energy: -136.017 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.218 local terms energy: -89.840355 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -222.221190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.221190 (E_RNA) where: Base-Base interactions energy: -129.018 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.055 local terms energy: -93.148247 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -16.366 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: 158 Temperature: 1.100000 Total energy: -202.901468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.901468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.901468 (E_RNA) where: Base-Base interactions energy: -120.364 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.098 local terms energy: -82.439593 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -190.492409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.492409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.492409 (E_RNA) where: Base-Base interactions energy: -109.513 where: short stacking energy: -77.336 Base-Backbone interact. energy: -0.146 local terms energy: -80.833342 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -192.578640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.578640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.578640 (E_RNA) where: Base-Base interactions energy: -113.356 where: short stacking energy: -71.657 Base-Backbone interact. energy: 1.129 local terms energy: -80.351645 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -15.177 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: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -147.340773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.340773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.340773 (E_RNA) where: Base-Base interactions energy: -58.400 where: short stacking energy: -57.965 Base-Backbone interact. energy: -0.265 local terms energy: -88.676331 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -14.186 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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -119.831963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.831963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.831963 (E_RNA) where: Base-Base interactions energy: -61.271 where: short stacking energy: -58.571 Base-Backbone interact. energy: 1.862 local terms energy: -60.422324 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -116.911175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.911175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.911175 (E_RNA) where: Base-Base interactions energy: -45.890 where: short stacking energy: -30.144 Base-Backbone interact. energy: -0.607 local terms energy: -70.414549 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -281.391833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.391833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.391833 (E_RNA) where: Base-Base interactions energy: -175.244 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.257 local terms energy: -105.890444 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -263.776026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.776026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.776026 (E_RNA) where: Base-Base interactions energy: -164.611 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.549 local terms energy: -98.615779 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -244.026337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.026337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.026337 (E_RNA) where: Base-Base interactions energy: -135.919 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.519 local terms energy: -107.589091 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -234.733947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.733947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.733947 (E_RNA) where: Base-Base interactions energy: -142.662 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.012 local terms energy: -92.060292 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -208.316965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.316965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.316965 (E_RNA) where: Base-Base interactions energy: -125.501 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.010 local terms energy: -82.805520 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -220.833711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.833711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.833711 (E_RNA) where: Base-Base interactions energy: -125.300 where: short stacking energy: -85.739 Base-Backbone interact. energy: -0.786 local terms energy: -94.747124 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -16.529 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -172.654153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.654153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.654153 (E_RNA) where: Base-Base interactions energy: -91.944 where: short stacking energy: -67.652 Base-Backbone interact. energy: 0.195 local terms energy: -80.905740 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -10.889 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -144.354666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.354666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.354666 (E_RNA) where: Base-Base interactions energy: -68.466 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.106 local terms energy: -75.782541 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -15.597 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -117.936896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.936896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.936896 (E_RNA) where: Base-Base interactions energy: -52.301 where: short stacking energy: -36.398 Base-Backbone interact. energy: -0.517 local terms energy: -65.119351 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: 0.512 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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -110.455348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.455348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.455348 (E_RNA) where: Base-Base interactions energy: -59.665 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.554 local terms energy: -50.236513 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -7.308 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -265.593572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.593572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.593572 (E_RNA) where: Base-Base interactions energy: -161.912 where: short stacking energy: -94.062 Base-Backbone interact. energy: -0.197 local terms energy: -103.485140 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -23.127 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: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -278.259081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.259081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.259081 (E_RNA) where: Base-Base interactions energy: -169.402 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.082 local terms energy: -108.774842 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -26.014 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -233.566290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.566290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.566290 (E_RNA) where: Base-Base interactions energy: -137.565 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.031 local terms energy: -95.970843 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -228.511700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.511700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.511700 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -85.643 Base-Backbone interact. energy: -1.060 local terms energy: -90.180377 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -195.766340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.766340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.766340 (E_RNA) where: Base-Base interactions energy: -115.070 where: short stacking energy: -78.934 Base-Backbone interact. energy: -0.083 local terms energy: -80.612606 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -15.519 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -210.506120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.506120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.506120 (E_RNA) where: Base-Base interactions energy: -131.692 where: short stacking energy: -85.329 Base-Backbone interact. energy: 1.076 local terms energy: -79.890222 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -20.207 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -175.302391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.302391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.302391 (E_RNA) where: Base-Base interactions energy: -99.532 where: short stacking energy: -71.899 Base-Backbone interact. energy: -0.403 local terms energy: -75.367465 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -127.207051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.207051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.207051 (E_RNA) where: Base-Base interactions energy: -65.333 where: short stacking energy: -47.398 Base-Backbone interact. energy: 0.465 local terms energy: -62.338957 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -0.104 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -152.370351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.370351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.370351 (E_RNA) where: Base-Base interactions energy: -74.949 where: short stacking energy: -35.457 Base-Backbone interact. energy: -1.219 local terms energy: -76.202040 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.735 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -130.344426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.344426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.344426 (E_RNA) where: Base-Base interactions energy: -56.009 where: short stacking energy: -40.216 Base-Backbone interact. energy: -0.065 local terms energy: -74.270994 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -267.936805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.936805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.936805 (E_RNA) where: Base-Base interactions energy: -161.704 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.787 local terms energy: -105.446183 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -280.066691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.066691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.066691 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -107.253 Base-Backbone interact. energy: -1.408 local terms energy: -97.741031 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -226.922531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.922531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.922531 (E_RNA) where: Base-Base interactions energy: -124.756 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.017 local terms energy: -102.149408 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -213.243653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.243653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.243653 (E_RNA) where: Base-Base interactions energy: -116.126 where: short stacking energy: -88.778 Base-Backbone interact. energy: 0.549 local terms energy: -97.667208 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -201.852327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.852327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.852327 (E_RNA) where: Base-Base interactions energy: -118.044 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.246 local terms energy: -83.562532 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -19.688 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -210.911365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911365 (E_RNA) where: Base-Base interactions energy: -116.888 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.098 local terms energy: -93.925393 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -180.476521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.476521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.476521 (E_RNA) where: Base-Base interactions energy: -100.316 where: short stacking energy: -74.316 Base-Backbone interact. energy: 2.369 local terms energy: -82.529046 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -16.207 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: 161 Temperature: 1.250000 Total energy: -133.446661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.446661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.446661 (E_RNA) where: Base-Base interactions energy: -61.738 where: short stacking energy: -53.442 Base-Backbone interact. energy: -0.265 local terms energy: -71.442869 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -127.124295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.124295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.124295 (E_RNA) where: Base-Base interactions energy: -62.585 where: short stacking energy: -58.680 Base-Backbone interact. energy: -0.100 local terms energy: -64.439892 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -119.437369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.437369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.437369 (E_RNA) where: Base-Base interactions energy: -46.642 where: short stacking energy: -46.642 Base-Backbone interact. energy: -0.046 local terms energy: -72.748630 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -297.709991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.709991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.709991 (E_RNA) where: Base-Base interactions energy: -185.283 where: short stacking energy: -119.306 Base-Backbone interact. energy: 0.612 local terms energy: -113.038986 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -31.039 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -265.156007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.156007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.156007 (E_RNA) where: Base-Base interactions energy: -165.686 where: short stacking energy: -91.829 Base-Backbone interact. energy: -1.874 local terms energy: -97.596088 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -213.392288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.392288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.392288 (E_RNA) where: Base-Base interactions energy: -118.725 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.121 local terms energy: -94.545670 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -213.697959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.697959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.697959 (E_RNA) where: Base-Base interactions energy: -121.683 where: short stacking energy: -90.215 Base-Backbone interact. energy: -0.037 local terms energy: -91.978303 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -198.550356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.550356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.550356 (E_RNA) where: Base-Base interactions energy: -121.466 where: short stacking energy: -70.833 Base-Backbone interact. energy: -0.396 local terms energy: -76.688243 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -202.702132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.702132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.702132 (E_RNA) where: Base-Base interactions energy: -113.823 where: short stacking energy: -78.812 Base-Backbone interact. energy: -0.500 local terms energy: -88.378585 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -183.621639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.621639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.621639 (E_RNA) where: Base-Base interactions energy: -103.116 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.052 local terms energy: -80.453570 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -135.104780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.104780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.104780 (E_RNA) where: Base-Base interactions energy: -66.132 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.014 local terms energy: -68.958399 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -125.367275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.367275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.367275 (E_RNA) where: Base-Base interactions energy: -53.617 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.158 local terms energy: -71.591469 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -120.125886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.125886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.125886 (E_RNA) where: Base-Base interactions energy: -52.120 where: short stacking energy: -50.103 Base-Backbone interact. energy: -0.108 local terms energy: -67.897630 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -296.235555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.235555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.235555 (E_RNA) where: Base-Base interactions energy: -189.693 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.436 local terms energy: -106.105957 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -30.672 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -235.791998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.791998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.791998 (E_RNA) where: Base-Base interactions energy: -136.592 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.214 local terms energy: -98.985216 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -26.046 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: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -251.392333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.392333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.392333 (E_RNA) where: Base-Base interactions energy: -159.307 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.009 local terms energy: -92.076464 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -19.443 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: 163 Temperature: 1.050000 Total energy: -218.916295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.916295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.916295 (E_RNA) where: Base-Base interactions energy: -124.527 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.080 local terms energy: -94.310080 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -20.992 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -207.105171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.105171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.105171 (E_RNA) where: Base-Base interactions energy: -121.399 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.012 local terms energy: -85.694162 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -19.060 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -199.670608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.670608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.670608 (E_RNA) where: Base-Base interactions energy: -119.697 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.338 local terms energy: -79.636097 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -17.755 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -209.252156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.252156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.252156 (E_RNA) where: Base-Base interactions energy: -111.378 where: short stacking energy: -86.362 Base-Backbone interact. energy: -1.448 local terms energy: -96.426375 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -21.179 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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -130.637855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.637855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.637855 (E_RNA) where: Base-Base interactions energy: -60.863 where: short stacking energy: -60.633 Base-Backbone interact. energy: -0.252 local terms energy: -69.523158 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -118.739388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.739388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.739388 (E_RNA) where: Base-Base interactions energy: -52.277 where: short stacking energy: -49.322 Base-Backbone interact. energy: -0.159 local terms energy: -66.303426 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -106.876043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.876043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.876043 (E_RNA) where: Base-Base interactions energy: -41.113 where: short stacking energy: -41.055 Base-Backbone interact. energy: -0.470 local terms energy: -65.293324 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -292.105806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.105806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.105806 (E_RNA) where: Base-Base interactions energy: -184.689 where: short stacking energy: -108.017 Base-Backbone interact. energy: -0.260 local terms energy: -107.157126 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -235.302568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.302568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.302568 (E_RNA) where: Base-Base interactions energy: -134.154 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.096 local terms energy: -101.053013 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -268.731117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.731117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.731117 (E_RNA) where: Base-Base interactions energy: -168.666 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.081 local terms energy: -99.984881 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -219.373173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.373173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.373173 (E_RNA) where: Base-Base interactions energy: -126.149 where: short stacking energy: -96.837 Base-Backbone interact. energy: -0.051 local terms energy: -93.172631 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -195.687873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.687873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.687873 (E_RNA) where: Base-Base interactions energy: -108.304 where: short stacking energy: -69.892 Base-Backbone interact. energy: -0.123 local terms energy: -87.260977 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -179.436662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.436662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.436662 (E_RNA) where: Base-Base interactions energy: -101.226 where: short stacking energy: -64.611 Base-Backbone interact. energy: -0.093 local terms energy: -78.117883 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -9.552 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: 164 Temperature: 1.200000 Total energy: -193.861028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.861028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.861028 (E_RNA) where: Base-Base interactions energy: -102.449 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.580 local terms energy: -90.831974 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -130.184456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.184456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.184456 (E_RNA) where: Base-Base interactions energy: -60.272 where: short stacking energy: -60.272 Base-Backbone interact. energy: 0.828 local terms energy: -70.740119 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -10.133 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -123.049458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.049458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.049458 (E_RNA) where: Base-Base interactions energy: -42.451 where: short stacking energy: -42.451 Base-Backbone interact. energy: -0.114 local terms energy: -80.483948 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -108.935844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935844 (E_RNA) where: Base-Base interactions energy: -44.586 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.238 local terms energy: -64.112064 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -8.738 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -288.328467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.328467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.328467 (E_RNA) where: Base-Base interactions energy: -179.059 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.100 local terms energy: -109.169658 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -17.778 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -256.198133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.198133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.198133 (E_RNA) where: Base-Base interactions energy: -156.095 where: short stacking energy: -102.508 Base-Backbone interact. energy: -0.597 local terms energy: -99.506067 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -229.985356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.985356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.985356 (E_RNA) where: Base-Base interactions energy: -133.005 where: short stacking energy: -101.420 Base-Backbone interact. energy: -0.049 local terms energy: -96.930884 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -186.779201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.779201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.779201 (E_RNA) where: Base-Base interactions energy: -106.608 where: short stacking energy: -76.912 Base-Backbone interact. energy: 1.384 local terms energy: -81.555558 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -206.403633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.403633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.403633 (E_RNA) where: Base-Base interactions energy: -111.541 where: short stacking energy: -84.133 Base-Backbone interact. energy: -0.134 local terms energy: -94.728836 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -204.823632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.823632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.823632 (E_RNA) where: Base-Base interactions energy: -123.264 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.129 local terms energy: -81.430943 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -13.331 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -176.672860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.672860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.672860 (E_RNA) where: Base-Base interactions energy: -96.563 where: short stacking energy: -72.303 Base-Backbone interact. energy: -0.235 local terms energy: -79.874983 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -129.776131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.776131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.776131 (E_RNA) where: Base-Base interactions energy: -55.337 where: short stacking energy: -51.007 Base-Backbone interact. energy: -0.536 local terms energy: -73.903764 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -125.827715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.827715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.827715 (E_RNA) where: Base-Base interactions energy: -54.117 where: short stacking energy: -52.129 Base-Backbone interact. energy: -0.141 local terms energy: -71.569093 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -114.091649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.091649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.091649 (E_RNA) where: Base-Base interactions energy: -38.031 where: short stacking energy: -37.995 Base-Backbone interact. energy: 0.461 local terms energy: -76.520909 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -5.218 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -293.210184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.210184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.210184 (E_RNA) where: Base-Base interactions energy: -189.056 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.170 local terms energy: -103.983922 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -230.514762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.514762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.514762 (E_RNA) where: Base-Base interactions energy: -137.337 where: short stacking energy: -81.710 Base-Backbone interact. energy: -0.659 local terms energy: -92.518622 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -224.718827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.718827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.718827 (E_RNA) where: Base-Base interactions energy: -123.481 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.072 local terms energy: -101.166350 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -197.012646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.012646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.012646 (E_RNA) where: Base-Base interactions energy: -110.636 where: short stacking energy: -78.382 Base-Backbone interact. energy: 0.918 local terms energy: -87.295108 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -203.744146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.744146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.744146 (E_RNA) where: Base-Base interactions energy: -116.196 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.791 local terms energy: -86.757031 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -191.017736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.017736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.017736 (E_RNA) where: Base-Base interactions energy: -108.031 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.175 local terms energy: -82.811729 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -172.975989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.975989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.975989 (E_RNA) where: Base-Base interactions energy: -96.441 where: short stacking energy: -66.578 Base-Backbone interact. energy: -0.827 local terms energy: -75.708027 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -7.360 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -132.946240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.946240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.946240 (E_RNA) where: Base-Base interactions energy: -50.678 where: short stacking energy: -50.678 Base-Backbone interact. energy: -0.013 local terms energy: -82.255527 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -7.816 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: 166 Temperature: 1.300000 Total energy: -122.145836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.145836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.145836 (E_RNA) where: Base-Base interactions energy: -52.119 where: short stacking energy: -52.119 Base-Backbone interact. energy: 2.705 local terms energy: -72.731948 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -8.243 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: 166 Temperature: 1.350000 Total energy: -113.321000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.321000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.321000 (E_RNA) where: Base-Base interactions energy: -54.432 where: short stacking energy: -48.076 Base-Backbone interact. energy: 0.002 local terms energy: -58.891758 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -5.912 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -299.317525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.317525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.317525 (E_RNA) where: Base-Base interactions energy: -185.741 where: short stacking energy: -117.045 Base-Backbone interact. energy: -0.282 local terms energy: -113.294401 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -28.577 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -255.659153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.659153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.659153 (E_RNA) where: Base-Base interactions energy: -156.304 where: short stacking energy: -99.051 Base-Backbone interact. energy: -0.849 local terms energy: -98.506024 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -214.325160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.325160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.325160 (E_RNA) where: Base-Base interactions energy: -119.356 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.068 local terms energy: -94.901343 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -209.061702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.061702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.061702 (E_RNA) where: Base-Base interactions energy: -113.881 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.285 local terms energy: -94.895509 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -14.021 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: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -199.898233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.898233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.898233 (E_RNA) where: Base-Base interactions energy: -106.573 where: short stacking energy: -69.735 Base-Backbone interact. energy: 0.249 local terms energy: -93.573997 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -20.266 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -197.782932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.782932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.782932 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -83.042 Base-Backbone interact. energy: -0.151 local terms energy: -83.851736 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -186.560658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.560658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.560658 (E_RNA) where: Base-Base interactions energy: -106.671 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.152 local terms energy: -79.737664 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -10.449 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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -146.266381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.266381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.266381 (E_RNA) where: Base-Base interactions energy: -70.862 where: short stacking energy: -64.847 Base-Backbone interact. energy: -0.145 local terms energy: -75.259055 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -114.979628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.979628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.979628 (E_RNA) where: Base-Base interactions energy: -51.426 where: short stacking energy: -50.378 Base-Backbone interact. energy: 0.913 local terms energy: -64.466711 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -103.011602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.011602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.011602 (E_RNA) where: Base-Base interactions energy: -45.107 where: short stacking energy: -32.205 Base-Backbone interact. energy: -0.304 local terms energy: -57.601188 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: 4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -303.697968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.697968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.697968 (E_RNA) where: Base-Base interactions energy: -193.962 where: short stacking energy: -122.523 Base-Backbone interact. energy: -1.059 local terms energy: -108.677359 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -240.993461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.993461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.993461 (E_RNA) where: Base-Base interactions energy: -141.759 where: short stacking energy: -93.519 Base-Backbone interact. energy: 0.003 local terms energy: -99.237903 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -17.684 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -250.100545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.100545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.100545 (E_RNA) where: Base-Base interactions energy: -139.060 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.002 local terms energy: -111.038153 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -205.830247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.830247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.830247 (E_RNA) where: Base-Base interactions energy: -119.166 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.108 local terms energy: -86.555476 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -20.773 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -193.042698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.042698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.042698 (E_RNA) where: Base-Base interactions energy: -114.796 where: short stacking energy: -76.354 Base-Backbone interact. energy: -0.316 local terms energy: -77.931026 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -196.944894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.944894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.944894 (E_RNA) where: Base-Base interactions energy: -102.177 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.453 local terms energy: -94.315465 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -17.215 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -154.164681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.164681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.164681 (E_RNA) where: Base-Base interactions energy: -72.405 where: short stacking energy: -72.263 Base-Backbone interact. energy: 1.039 local terms energy: -82.798717 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -13.598 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: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -156.672381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.672381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.672381 (E_RNA) where: Base-Base interactions energy: -89.327 where: short stacking energy: -55.337 Base-Backbone interact. energy: -0.240 local terms energy: -67.105557 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -125.778953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.778953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.778953 (E_RNA) where: Base-Base interactions energy: -55.045 where: short stacking energy: -48.351 Base-Backbone interact. energy: 1.105 local terms energy: -71.838495 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -114.255767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.255767 (E_RNA) where: Base-Base interactions energy: -47.566 where: short stacking energy: -44.372 Base-Backbone interact. energy: -0.187 local terms energy: -66.502208 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -289.560936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.560936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.560936 (E_RNA) where: Base-Base interactions energy: -184.175 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.591 local terms energy: -104.794732 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -238.215486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.215486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.215486 (E_RNA) where: Base-Base interactions energy: -127.572 where: short stacking energy: -89.757 Base-Backbone interact. energy: 0.211 local terms energy: -110.854516 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -232.329323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.329323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.329323 (E_RNA) where: Base-Base interactions energy: -130.558 where: short stacking energy: -98.486 Base-Backbone interact. energy: -0.122 local terms energy: -101.648432 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -215.410402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.410402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.410402 (E_RNA) where: Base-Base interactions energy: -133.168 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.168 local terms energy: -82.075141 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -21.118 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -201.505228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.505228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.505228 (E_RNA) where: Base-Base interactions energy: -118.753 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.012 local terms energy: -82.739560 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -204.786946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.786946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.786946 (E_RNA) where: Base-Base interactions energy: -120.262 where: short stacking energy: -80.919 Base-Backbone interact. energy: -0.585 local terms energy: -83.940521 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -171.077282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.077282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.077282 (E_RNA) where: Base-Base interactions energy: -87.361 where: short stacking energy: -82.673 Base-Backbone interact. energy: -0.192 local terms energy: -83.523754 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -13.350 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -176.533319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.533319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.533319 (E_RNA) where: Base-Base interactions energy: -104.583 where: short stacking energy: -72.217 Base-Backbone interact. energy: -0.345 local terms energy: -71.605793 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -7.818 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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -133.734612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.734612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.734612 (E_RNA) where: Base-Base interactions energy: -62.670 where: short stacking energy: -62.979 Base-Backbone interact. energy: -0.070 local terms energy: -70.995359 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -110.911143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.911143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.911143 (E_RNA) where: Base-Base interactions energy: -46.478 where: short stacking energy: -45.498 Base-Backbone interact. energy: 0.289 local terms energy: -64.722476 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -302.735770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.735770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.735770 (E_RNA) where: Base-Base interactions energy: -189.719 where: short stacking energy: -124.986 Base-Backbone interact. energy: -0.419 local terms energy: -112.597866 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -12.632 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: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -219.491611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.491611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.491611 (E_RNA) where: Base-Base interactions energy: -121.193 where: short stacking energy: -80.393 Base-Backbone interact. energy: -0.096 local terms energy: -98.203231 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -258.858156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.858156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.858156 (E_RNA) where: Base-Base interactions energy: -158.523 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.622 local terms energy: -99.712611 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -27.242 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -206.288914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.288914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.288914 (E_RNA) where: Base-Base interactions energy: -112.509 where: short stacking energy: -81.180 Base-Backbone interact. energy: -0.905 local terms energy: -92.874153 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -13.997 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -204.656562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.656562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.656562 (E_RNA) where: Base-Base interactions energy: -111.940 where: short stacking energy: -75.606 Base-Backbone interact. energy: -1.136 local terms energy: -91.580075 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -178.202254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.202254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.202254 (E_RNA) where: Base-Base interactions energy: -89.188 where: short stacking energy: -62.425 Base-Backbone interact. energy: 1.025 local terms energy: -90.038786 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -164.285061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.285061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.285061 (E_RNA) where: Base-Base interactions energy: -85.559 where: short stacking energy: -76.043 Base-Backbone interact. energy: -0.110 local terms energy: -78.615637 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -131.111244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.111244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.111244 (E_RNA) where: Base-Base interactions energy: -60.418 where: short stacking energy: -47.938 Base-Backbone interact. energy: -0.220 local terms energy: -70.473006 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -118.292361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.292361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.292361 (E_RNA) where: Base-Base interactions energy: -54.315 where: short stacking energy: -54.315 Base-Backbone interact. energy: 1.041 local terms energy: -65.019248 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -10.219 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: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -138.351527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.351527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.351527 (E_RNA) where: Base-Base interactions energy: -70.669 where: short stacking energy: -55.312 Base-Backbone interact. energy: -0.392 local terms energy: -67.289906 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.916 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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -300.204543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.204543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.204543 (E_RNA) where: Base-Base interactions energy: -186.177 where: short stacking energy: -127.138 Base-Backbone interact. energy: -0.001 local terms energy: -114.025966 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -248.713919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.713919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.713919 (E_RNA) where: Base-Base interactions energy: -146.777 where: short stacking energy: -111.161 Base-Backbone interact. energy: -0.768 local terms energy: -101.169396 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -243.350216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.350216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.350216 (E_RNA) where: Base-Base interactions energy: -142.560 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.009 local terms energy: -100.781928 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -21.504 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -209.355247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.355247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.355247 (E_RNA) where: Base-Base interactions energy: -123.195 where: short stacking energy: -77.440 Base-Backbone interact. energy: -0.647 local terms energy: -85.514028 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -194.268302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.268302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.268302 (E_RNA) where: Base-Base interactions energy: -110.156 where: short stacking energy: -75.731 Base-Backbone interact. energy: -0.459 local terms energy: -83.653217 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -168.609680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.609680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.609680 (E_RNA) where: Base-Base interactions energy: -79.342 where: short stacking energy: -79.342 Base-Backbone interact. energy: 0.099 local terms energy: -89.366708 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -174.430590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.430590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.430590 (E_RNA) where: Base-Base interactions energy: -95.933 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.372 local terms energy: -78.126151 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -133.408448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.408448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.408448 (E_RNA) where: Base-Base interactions energy: -61.437 where: short stacking energy: -61.437 Base-Backbone interact. energy: -0.394 local terms energy: -71.577231 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -116.636227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.636227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.636227 (E_RNA) where: Base-Base interactions energy: -47.847 where: short stacking energy: -42.956 Base-Backbone interact. energy: -0.328 local terms energy: -68.460828 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -4.310 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: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -103.270206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.270206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.270206 (E_RNA) where: Base-Base interactions energy: -35.875 where: short stacking energy: -31.310 Base-Backbone interact. energy: -0.739 local terms energy: -66.655916 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -296.522320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.522320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.522320 (E_RNA) where: Base-Base interactions energy: -190.319 where: short stacking energy: -118.073 Base-Backbone interact. energy: -0.008 local terms energy: -106.195235 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -258.062512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.062512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.062512 (E_RNA) where: Base-Base interactions energy: -149.334 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.430 local terms energy: -108.298066 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -240.820222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.820222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.820222 (E_RNA) where: Base-Base interactions energy: -146.372 where: short stacking energy: -101.760 Base-Backbone interact. energy: 0.173 local terms energy: -94.621522 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -26.305 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: 172 Temperature: 1.050000 Total energy: -209.342278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.342278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.342278 (E_RNA) where: Base-Base interactions energy: -114.152 where: short stacking energy: -79.854 Base-Backbone interact. energy: -0.503 local terms energy: -94.688019 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -21.760 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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -185.070191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.070191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.070191 (E_RNA) where: Base-Base interactions energy: -100.085 where: short stacking energy: -78.072 Base-Backbone interact. energy: 0.477 local terms energy: -85.462531 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -18.045 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: 172 Temperature: 1.150000 Total energy: -196.489575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.489575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.489575 (E_RNA) where: Base-Base interactions energy: -107.891 where: short stacking energy: -78.029 Base-Backbone interact. energy: -0.867 local terms energy: -87.731978 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -178.787420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.787420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.787420 (E_RNA) where: Base-Base interactions energy: -98.739 where: short stacking energy: -68.013 Base-Backbone interact. energy: 0.231 local terms energy: -80.279258 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -126.696822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.696822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.696822 (E_RNA) where: Base-Base interactions energy: -53.169 where: short stacking energy: -49.989 Base-Backbone interact. energy: -0.476 local terms energy: -73.051158 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -124.116511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.116511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.116511 (E_RNA) where: Base-Base interactions energy: -56.176 where: short stacking energy: -54.514 Base-Backbone interact. energy: 0.972 local terms energy: -68.912562 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -4.923 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -122.746618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.746618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.746618 (E_RNA) where: Base-Base interactions energy: -45.576 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.113 local terms energy: -77.056732 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -307.663266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.663266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.663266 (E_RNA) where: Base-Base interactions energy: -194.796 where: short stacking energy: -122.281 Base-Backbone interact. energy: 0.195 local terms energy: -113.061642 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -259.166213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.166213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.166213 (E_RNA) where: Base-Base interactions energy: -159.181 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.369 local terms energy: -99.616060 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -233.478210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.478210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.478210 (E_RNA) where: Base-Base interactions energy: -131.714 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.016 local terms energy: -101.748340 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -199.972954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.972954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.972954 (E_RNA) where: Base-Base interactions energy: -107.827 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.826 local terms energy: -91.320639 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -218.304613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.304613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.304613 (E_RNA) where: Base-Base interactions energy: -131.301 where: short stacking energy: -77.240 Base-Backbone interact. energy: 0.995 local terms energy: -87.998496 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -24.163 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -178.406501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.406501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.406501 (E_RNA) where: Base-Base interactions energy: -101.058 where: short stacking energy: -72.047 Base-Backbone interact. energy: 0.701 local terms energy: -78.049778 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -13.632 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -182.486743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.486743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.486743 (E_RNA) where: Base-Base interactions energy: -92.105 where: short stacking energy: -51.854 Base-Backbone interact. energy: -0.089 local terms energy: -90.293661 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -127.879876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.879876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.879876 (E_RNA) where: Base-Base interactions energy: -48.025 where: short stacking energy: -45.661 Base-Backbone interact. energy: -0.133 local terms energy: -79.721726 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -133.215345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.215345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.215345 (E_RNA) where: Base-Base interactions energy: -69.789 where: short stacking energy: -55.387 Base-Backbone interact. energy: 0.950 local terms energy: -64.376146 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -2.055 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -121.150549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.150549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.150549 (E_RNA) where: Base-Base interactions energy: -48.855 where: short stacking energy: -46.533 Base-Backbone interact. energy: -0.589 local terms energy: -71.706761 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -293.404094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.404094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.404094 (E_RNA) where: Base-Base interactions energy: -191.164 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.029 local terms energy: -102.210717 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -274.623145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.623145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.623145 (E_RNA) where: Base-Base interactions energy: -171.500 where: short stacking energy: -101.372 Base-Backbone interact. energy: 0.087 local terms energy: -103.210425 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -250.274389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.274389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.274389 (E_RNA) where: Base-Base interactions energy: -146.075 where: short stacking energy: -104.750 Base-Backbone interact. energy: 0.051 local terms energy: -104.250684 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -26.892 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -193.143868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.143868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.143868 (E_RNA) where: Base-Base interactions energy: -108.812 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.343 local terms energy: -83.989434 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -221.478518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.478518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.478518 (E_RNA) where: Base-Base interactions energy: -129.275 where: short stacking energy: -72.333 Base-Backbone interact. energy: -1.088 local terms energy: -91.114992 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -173.549690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.549690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.549690 (E_RNA) where: Base-Base interactions energy: -97.462 where: short stacking energy: -70.722 Base-Backbone interact. energy: -0.182 local terms energy: -75.906454 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -176.745498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.745498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.745498 (E_RNA) where: Base-Base interactions energy: -98.528 where: short stacking energy: -62.728 Base-Backbone interact. energy: 0.920 local terms energy: -79.137270 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -134.999328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.999328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.999328 (E_RNA) where: Base-Base interactions energy: -51.907 where: short stacking energy: -49.881 Base-Backbone interact. energy: -0.013 local terms energy: -83.078670 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -12.276 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: 174 Temperature: 1.300000 Total energy: -134.120281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.120281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.120281 (E_RNA) where: Base-Base interactions energy: -60.080 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.362 local terms energy: -73.677897 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -115.986443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.986443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.986443 (E_RNA) where: Base-Base interactions energy: -43.706 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.023 local terms energy: -72.257986 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -291.278722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.278722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.278722 (E_RNA) where: Base-Base interactions energy: -188.832 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.189 local terms energy: -102.258379 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -26.693 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -230.995070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.995070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.995070 (E_RNA) where: Base-Base interactions energy: -135.200 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.054 local terms energy: -95.740705 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -251.952960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.952960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.952960 (E_RNA) where: Base-Base interactions energy: -147.680 where: short stacking energy: -101.446 Base-Backbone interact. energy: -1.728 local terms energy: -102.545739 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -26.062 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -192.102128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.102128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.102128 (E_RNA) where: Base-Base interactions energy: -99.742 where: short stacking energy: -66.447 Base-Backbone interact. energy: -1.643 local terms energy: -90.717176 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -201.726602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.726602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.726602 (E_RNA) where: Base-Base interactions energy: -112.667 where: short stacking energy: -71.198 Base-Backbone interact. energy: -0.101 local terms energy: -88.958618 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -185.567902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.567902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.567902 (E_RNA) where: Base-Base interactions energy: -104.643 where: short stacking energy: -73.682 Base-Backbone interact. energy: -0.282 local terms energy: -80.642429 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -19.195 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: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -156.207941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.207941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.207941 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -71.714 Base-Backbone interact. energy: -0.115 local terms energy: -84.379835 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -13.497 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -127.040920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.040920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.040920 (E_RNA) where: Base-Base interactions energy: -51.777 where: short stacking energy: -48.072 Base-Backbone interact. energy: -0.340 local terms energy: -74.923504 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -132.053452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.053452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.053452 (E_RNA) where: Base-Base interactions energy: -55.173 where: short stacking energy: -48.504 Base-Backbone interact. energy: -0.229 local terms energy: -76.651529 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -15.898 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -110.473682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.473682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.473682 (E_RNA) where: Base-Base interactions energy: -48.458 where: short stacking energy: -37.718 Base-Backbone interact. energy: -0.457 local terms energy: -61.559637 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -290.519856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.519856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.519856 (E_RNA) where: Base-Base interactions energy: -180.805 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.025 local terms energy: -109.690021 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -30.821 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -230.999142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.999142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.999142 (E_RNA) where: Base-Base interactions energy: -139.111 where: short stacking energy: -92.835 Base-Backbone interact. energy: -0.105 local terms energy: -91.782610 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -238.542406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.542406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.542406 (E_RNA) where: Base-Base interactions energy: -137.768 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.415 local terms energy: -100.359178 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -193.611108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.611108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.611108 (E_RNA) where: Base-Base interactions energy: -114.448 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.599 local terms energy: -78.563937 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -9.997 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -203.146249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.146249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.146249 (E_RNA) where: Base-Base interactions energy: -121.825 where: short stacking energy: -72.331 Base-Backbone interact. energy: 0.011 local terms energy: -81.332258 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -186.335930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.335930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.335930 (E_RNA) where: Base-Base interactions energy: -99.351 where: short stacking energy: -68.762 Base-Backbone interact. energy: -0.013 local terms energy: -86.972580 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -129.983117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.983117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.983117 (E_RNA) where: Base-Base interactions energy: -58.149 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.807 local terms energy: -71.027135 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -8.472 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -131.743264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.743264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.743264 (E_RNA) where: Base-Base interactions energy: -57.165 where: short stacking energy: -51.410 Base-Backbone interact. energy: -0.178 local terms energy: -74.399667 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -126.444676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.444676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.444676 (E_RNA) where: Base-Base interactions energy: -57.312 where: short stacking energy: -40.346 Base-Backbone interact. energy: -0.154 local terms energy: -68.978897 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -113.719523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.719523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.719523 (E_RNA) where: Base-Base interactions energy: -44.912 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.061 local terms energy: -68.746698 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -299.020333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.020333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.020333 (E_RNA) where: Base-Base interactions energy: -187.446 where: short stacking energy: -104.450 Base-Backbone interact. energy: -0.439 local terms energy: -111.135094 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -266.669968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.669968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.669968 (E_RNA) where: Base-Base interactions energy: -166.877 where: short stacking energy: -102.974 Base-Backbone interact. energy: -1.687 local terms energy: -98.106024 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -227.715998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.715998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.715998 (E_RNA) where: Base-Base interactions energy: -136.225 where: short stacking energy: -87.902 Base-Backbone interact. energy: -0.108 local terms energy: -91.382188 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -16.110 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -220.979608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.979608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.979608 (E_RNA) where: Base-Base interactions energy: -124.348 where: short stacking energy: -87.504 Base-Backbone interact. energy: -0.202 local terms energy: -96.429665 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -11.992 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -217.844273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.844273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.844273 (E_RNA) where: Base-Base interactions energy: -127.990 where: short stacking energy: -92.446 Base-Backbone interact. energy: 0.860 local terms energy: -90.714660 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -20.120 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -204.814510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.814510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.814510 (E_RNA) where: Base-Base interactions energy: -117.460 where: short stacking energy: -71.188 Base-Backbone interact. energy: -0.256 local terms energy: -87.098952 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -13.838 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -132.059883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.059883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.059883 (E_RNA) where: Base-Base interactions energy: -54.397 where: short stacking energy: -52.796 Base-Backbone interact. energy: -0.348 local terms energy: -77.314771 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -147.941528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.941528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.941528 (E_RNA) where: Base-Base interactions energy: -73.098 where: short stacking energy: -44.357 Base-Backbone interact. energy: -0.101 local terms energy: -74.742371 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -0.304 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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -133.104099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.104099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.104099 (E_RNA) where: Base-Base interactions energy: -55.227 where: short stacking energy: -54.489 Base-Backbone interact. energy: 1.302 local terms energy: -79.178897 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -12.514 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -113.255109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.255109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.255109 (E_RNA) where: Base-Base interactions energy: -43.778 where: short stacking energy: -30.492 Base-Backbone interact. energy: -0.254 local terms energy: -69.223051 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -303.727668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.727668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.727668 (E_RNA) where: Base-Base interactions energy: -193.705 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.351 local terms energy: -109.671847 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -15.154 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: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -248.899660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.899660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.899660 (E_RNA) where: Base-Base interactions energy: -157.898 where: short stacking energy: -82.692 Base-Backbone interact. energy: -1.055 local terms energy: -89.947066 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -14.301 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -223.124162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.124162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.124162 (E_RNA) where: Base-Base interactions energy: -126.280 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.160 local terms energy: -96.684442 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -198.630531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.630531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.630531 (E_RNA) where: Base-Base interactions energy: -122.901 where: short stacking energy: -89.632 Base-Backbone interact. energy: -0.123 local terms energy: -75.606777 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -16.330 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -218.064450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.064450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.064450 (E_RNA) where: Base-Base interactions energy: -123.147 where: short stacking energy: -90.471 Base-Backbone interact. energy: -0.039 local terms energy: -94.878609 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -193.396988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.396988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.396988 (E_RNA) where: Base-Base interactions energy: -103.327 where: short stacking energy: -76.133 Base-Backbone interact. energy: -0.297 local terms energy: -89.773219 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -124.987175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.987175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.987175 (E_RNA) where: Base-Base interactions energy: -51.743 where: short stacking energy: -47.856 Base-Backbone interact. energy: 0.380 local terms energy: -73.624370 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -136.751551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.751551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.751551 (E_RNA) where: Base-Base interactions energy: -60.939 where: short stacking energy: -57.890 Base-Backbone interact. energy: -0.054 local terms energy: -75.758993 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -108.322804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.322804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.322804 (E_RNA) where: Base-Base interactions energy: -47.161 where: short stacking energy: -47.161 Base-Backbone interact. energy: -0.101 local terms energy: -61.061385 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -2.028 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: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -114.967908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.967908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.967908 (E_RNA) where: Base-Base interactions energy: -49.931 where: short stacking energy: -44.426 Base-Backbone interact. energy: 3.159 local terms energy: -68.196323 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -292.142446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.142446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.142446 (E_RNA) where: Base-Base interactions energy: -174.812 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.950 local terms energy: -116.380903 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -254.472052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.472052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.472052 (E_RNA) where: Base-Base interactions energy: -152.265 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.274 local terms energy: -101.932322 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -231.907811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.907811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.907811 (E_RNA) where: Base-Base interactions energy: -122.617 where: short stacking energy: -98.682 Base-Backbone interact. energy: -0.002 local terms energy: -109.289224 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -219.960203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.960203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.960203 (E_RNA) where: Base-Base interactions energy: -126.781 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.027 local terms energy: -93.152722 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -202.347036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.347036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.347036 (E_RNA) where: Base-Base interactions energy: -114.914 where: short stacking energy: -84.054 Base-Backbone interact. energy: -1.462 local terms energy: -85.970645 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -224.668280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.668280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.668280 (E_RNA) where: Base-Base interactions energy: -123.475 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.998 local terms energy: -100.195515 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -22.911 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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -155.399322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.399322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.399322 (E_RNA) where: Base-Base interactions energy: -70.324 where: short stacking energy: -66.703 Base-Backbone interact. energy: -0.131 local terms energy: -84.943969 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -12.081 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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -130.094841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.094841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.094841 (E_RNA) where: Base-Base interactions energy: -52.139 where: short stacking energy: -51.528 Base-Backbone interact. energy: -0.262 local terms energy: -77.694085 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -136.910999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.910999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.910999 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.793 local terms energy: -87.460927 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -108.047676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047676 (E_RNA) where: Base-Base interactions energy: -40.779 where: short stacking energy: -22.824 Base-Backbone interact. energy: -0.175 local terms energy: -67.093613 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -293.642027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.642027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.642027 (E_RNA) where: Base-Base interactions energy: -187.731 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.010 local terms energy: -105.901362 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -243.295064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.295064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.295064 (E_RNA) where: Base-Base interactions energy: -141.888 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.888 local terms energy: -100.519475 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -24.186 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: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -210.839150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.839150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.839150 (E_RNA) where: Base-Base interactions energy: -113.591 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.136 local terms energy: -97.112062 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -219.293118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.293118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.293118 (E_RNA) where: Base-Base interactions energy: -125.569 where: short stacking energy: -89.991 Base-Backbone interact. energy: -0.062 local terms energy: -93.661732 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -209.160024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.160024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.160024 (E_RNA) where: Base-Base interactions energy: -117.095 where: short stacking energy: -83.109 Base-Backbone interact. energy: -0.018 local terms energy: -92.046585 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -22.116 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -190.570415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.570415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.570415 (E_RNA) where: Base-Base interactions energy: -103.321 where: short stacking energy: -73.509 Base-Backbone interact. energy: -0.147 local terms energy: -87.101924 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -14.398 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -136.709903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.709903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.709903 (E_RNA) where: Base-Base interactions energy: -65.918 where: short stacking energy: -62.393 Base-Backbone interact. energy: 0.260 local terms energy: -71.051525 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -149.009971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.009971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.009971 (E_RNA) where: Base-Base interactions energy: -75.576 where: short stacking energy: -53.654 Base-Backbone interact. energy: 1.238 local terms energy: -74.671539 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -114.074972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.074972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.074972 (E_RNA) where: Base-Base interactions energy: -42.545 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.336 local terms energy: -71.194460 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -110.304414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.304414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.304414 (E_RNA) where: Base-Base interactions energy: -52.330 where: short stacking energy: -49.857 Base-Backbone interact. energy: -0.246 local terms energy: -57.728078 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -4.566 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -296.452671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.452671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.452671 (E_RNA) where: Base-Base interactions energy: -185.393 where: short stacking energy: -117.850 Base-Backbone interact. energy: -1.531 local terms energy: -109.528037 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -230.490035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.490035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.490035 (E_RNA) where: Base-Base interactions energy: -131.099 where: short stacking energy: -89.494 Base-Backbone interact. energy: -0.195 local terms energy: -99.196071 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -223.409160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.409160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.409160 (E_RNA) where: Base-Base interactions energy: -124.392 where: short stacking energy: -84.809 Base-Backbone interact. energy: -1.192 local terms energy: -97.825336 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.643 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: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -201.353259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.353259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.353259 (E_RNA) where: Base-Base interactions energy: -109.590 where: short stacking energy: -80.156 Base-Backbone interact. energy: 1.977 local terms energy: -93.740232 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -210.428841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.428841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.428841 (E_RNA) where: Base-Base interactions energy: -119.179 where: short stacking energy: -88.272 Base-Backbone interact. energy: -0.432 local terms energy: -90.817215 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -192.669793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.669793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.669793 (E_RNA) where: Base-Base interactions energy: -106.616 where: short stacking energy: -83.252 Base-Backbone interact. energy: -0.075 local terms energy: -85.977965 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -129.515579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.515579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.515579 (E_RNA) where: Base-Base interactions energy: -52.329 where: short stacking energy: -52.291 Base-Backbone interact. energy: 2.710 local terms energy: -79.896666 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -149.746984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.746984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.746984 (E_RNA) where: Base-Base interactions energy: -78.459 where: short stacking energy: -53.023 Base-Backbone interact. energy: 1.365 local terms energy: -72.653652 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -130.210037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.210037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.210037 (E_RNA) where: Base-Base interactions energy: -53.275 where: short stacking energy: -53.275 Base-Backbone interact. energy: -0.169 local terms energy: -76.765682 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -124.285421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.285421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.285421 (E_RNA) where: Base-Base interactions energy: -48.727 where: short stacking energy: -45.234 Base-Backbone interact. energy: -0.219 local terms energy: -75.339852 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -7.879 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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -301.840989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.840989 (E_RNA) where: Base-Base interactions energy: -187.109 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.895 local terms energy: -113.836916 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -34.702 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -252.187396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.187396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.187396 (E_RNA) where: Base-Base interactions energy: -154.028 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.800 local terms energy: -97.359335 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -21.736 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -226.831707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.831707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.831707 (E_RNA) where: Base-Base interactions energy: -128.755 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.580 local terms energy: -97.497161 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -216.222201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.222201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.222201 (E_RNA) where: Base-Base interactions energy: -129.389 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.655 local terms energy: -86.178290 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -20.575 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: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -210.985877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.985877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.985877 (E_RNA) where: Base-Base interactions energy: -116.927 where: short stacking energy: -82.681 Base-Backbone interact. energy: -0.146 local terms energy: -93.913592 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -197.682706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.682706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.682706 (E_RNA) where: Base-Base interactions energy: -110.219 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.043 local terms energy: -87.420134 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -169.563146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.563146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.563146 (E_RNA) where: Base-Base interactions energy: -100.222 where: short stacking energy: -65.162 Base-Backbone interact. energy: -0.417 local terms energy: -68.924025 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -7.059 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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -146.278881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.278881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.278881 (E_RNA) where: Base-Base interactions energy: -74.212 where: short stacking energy: -73.255 Base-Backbone interact. energy: -0.154 local terms energy: -71.913161 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -121.237072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.237072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.237072 (E_RNA) where: Base-Base interactions energy: -56.149 where: short stacking energy: -56.149 Base-Backbone interact. energy: -0.129 local terms energy: -64.958482 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -5.050 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -118.889233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.889233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.889233 (E_RNA) where: Base-Base interactions energy: -55.155 where: short stacking energy: -28.899 Base-Backbone interact. energy: -0.860 local terms energy: -62.873905 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: 1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -300.091244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.091244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.091244 (E_RNA) where: Base-Base interactions energy: -184.139 where: short stacking energy: -116.329 Base-Backbone interact. energy: -0.363 local terms energy: -115.588347 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -247.192463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.192463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.192463 (E_RNA) where: Base-Base interactions energy: -146.611 where: short stacking energy: -106.246 Base-Backbone interact. energy: -0.029 local terms energy: -100.552246 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -231.136330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.136330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.136330 (E_RNA) where: Base-Base interactions energy: -129.555 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.893 local terms energy: -100.688512 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -212.658717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.658717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.658717 (E_RNA) where: Base-Base interactions energy: -120.315 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.044 local terms energy: -92.300157 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -16.885 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -209.553225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.553225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.553225 (E_RNA) where: Base-Base interactions energy: -121.906 where: short stacking energy: -88.079 Base-Backbone interact. energy: -0.643 local terms energy: -87.004111 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -194.743276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.743276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.743276 (E_RNA) where: Base-Base interactions energy: -117.517 where: short stacking energy: -79.135 Base-Backbone interact. energy: -0.105 local terms energy: -77.121803 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -18.452 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -174.828731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.828731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.828731 (E_RNA) where: Base-Base interactions energy: -102.275 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.086 local terms energy: -72.468614 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -130.477798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.477798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.477798 (E_RNA) where: Base-Base interactions energy: -64.560 where: short stacking energy: -53.357 Base-Backbone interact. energy: 0.402 local terms energy: -66.320365 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -131.548839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.548839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.548839 (E_RNA) where: Base-Base interactions energy: -60.570 where: short stacking energy: -60.570 Base-Backbone interact. energy: 0.035 local terms energy: -71.014088 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -116.542116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.542116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.542116 (E_RNA) where: Base-Base interactions energy: -41.738 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.549 local terms energy: -74.255191 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -4.821 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -304.720085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.720085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.720085 (E_RNA) where: Base-Base interactions energy: -194.796 where: short stacking energy: -120.575 Base-Backbone interact. energy: -0.022 local terms energy: -109.902391 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -31.421 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -247.759374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.759374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.759374 (E_RNA) where: Base-Base interactions energy: -146.447 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.015 local terms energy: -101.297348 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -219.309734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.309734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.309734 (E_RNA) where: Base-Base interactions energy: -124.761 where: short stacking energy: -95.467 Base-Backbone interact. energy: -1.059 local terms energy: -93.489035 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -212.257012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.257012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.257012 (E_RNA) where: Base-Base interactions energy: -131.826 where: short stacking energy: -82.856 Base-Backbone interact. energy: -0.578 local terms energy: -79.853194 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -16.841 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: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -209.035451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.035451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.035451 (E_RNA) where: Base-Base interactions energy: -122.519 where: short stacking energy: -73.640 Base-Backbone interact. energy: -0.486 local terms energy: -86.030502 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -14.689 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -185.411261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.411261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.411261 (E_RNA) where: Base-Base interactions energy: -107.482 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.018 local terms energy: -77.911586 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -178.410671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.410671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.410671 (E_RNA) where: Base-Base interactions energy: -98.363 where: short stacking energy: -66.663 Base-Backbone interact. energy: 0.447 local terms energy: -80.494442 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -146.246927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.246927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.246927 (E_RNA) where: Base-Base interactions energy: -70.765 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.047 local terms energy: -75.435356 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -12.289 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -110.580453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.580453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.580453 (E_RNA) where: Base-Base interactions energy: -46.882 where: short stacking energy: -42.665 Base-Backbone interact. energy: -0.519 local terms energy: -63.180177 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -8.528 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -130.116366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.116366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.116366 (E_RNA) where: Base-Base interactions energy: -66.370 where: short stacking energy: -37.200 Base-Backbone interact. energy: -0.292 local terms energy: -63.454739 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.006 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -304.441215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.441215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.441215 (E_RNA) where: Base-Base interactions energy: -197.418 where: short stacking energy: -115.455 Base-Backbone interact. energy: -0.252 local terms energy: -106.771190 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -257.643006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.643006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.643006 (E_RNA) where: Base-Base interactions energy: -149.661 where: short stacking energy: -118.915 Base-Backbone interact. energy: -0.139 local terms energy: -107.843815 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -26.891 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -232.095229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.095229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.095229 (E_RNA) where: Base-Base interactions energy: -138.371 where: short stacking energy: -87.335 Base-Backbone interact. energy: -1.376 local terms energy: -92.347856 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -218.862007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.862007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.862007 (E_RNA) where: Base-Base interactions energy: -118.408 where: short stacking energy: -86.056 Base-Backbone interact. energy: -0.191 local terms energy: -100.262891 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -22.562 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: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -218.730171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.730171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.730171 (E_RNA) where: Base-Base interactions energy: -124.222 where: short stacking energy: -97.975 Base-Backbone interact. energy: -0.205 local terms energy: -94.302351 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -18.793 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: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -194.062821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.062821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.062821 (E_RNA) where: Base-Base interactions energy: -120.711 where: short stacking energy: -76.618 Base-Backbone interact. energy: 0.121 local terms energy: -73.472518 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -14.729 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -194.665330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.665330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.665330 (E_RNA) where: Base-Base interactions energy: -114.633 where: short stacking energy: -84.933 Base-Backbone interact. energy: -1.206 local terms energy: -78.826295 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -142.587562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.587562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.587562 (E_RNA) where: Base-Base interactions energy: -72.477 where: short stacking energy: -60.471 Base-Backbone interact. energy: 0.633 local terms energy: -70.743588 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -122.394265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.394265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.394265 (E_RNA) where: Base-Base interactions energy: -51.409 where: short stacking energy: -47.583 Base-Backbone interact. energy: 0.821 local terms energy: -71.806411 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -112.162907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.162907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.162907 (E_RNA) where: Base-Base interactions energy: -41.889 where: short stacking energy: -28.450 Base-Backbone interact. energy: -1.549 local terms energy: -68.725155 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -297.780341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.780341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.780341 (E_RNA) where: Base-Base interactions energy: -184.240 where: short stacking energy: -118.475 Base-Backbone interact. energy: -0.305 local terms energy: -113.235794 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -246.348172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.348172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.348172 (E_RNA) where: Base-Base interactions energy: -139.325 where: short stacking energy: -99.373 Base-Backbone interact. energy: -0.112 local terms energy: -106.911399 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -241.198664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.198664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.198664 (E_RNA) where: Base-Base interactions energy: -136.538 where: short stacking energy: -106.092 Base-Backbone interact. energy: 1.053 local terms energy: -105.713136 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -227.766612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.766612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.766612 (E_RNA) where: Base-Base interactions energy: -135.894 where: short stacking energy: -88.060 Base-Backbone interact. energy: 1.691 local terms energy: -93.563518 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -19.107 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -203.725693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.725693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.725693 (E_RNA) where: Base-Base interactions energy: -122.557 where: short stacking energy: -89.948 Base-Backbone interact. energy: -0.886 local terms energy: -80.282765 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -20.576 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -183.297366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.297366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.297366 (E_RNA) where: Base-Base interactions energy: -110.492 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.132 local terms energy: -72.673306 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -171.138755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.138755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.138755 (E_RNA) where: Base-Base interactions energy: -91.756 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.127 local terms energy: -79.255085 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -156.862983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.862983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.862983 (E_RNA) where: Base-Base interactions energy: -86.228 where: short stacking energy: -56.988 Base-Backbone interact. energy: -0.312 local terms energy: -70.322223 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -125.901199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.901199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.901199 (E_RNA) where: Base-Base interactions energy: -58.040 where: short stacking energy: -43.743 Base-Backbone interact. energy: -0.294 local terms energy: -67.567460 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -123.805986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.805986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.805986 (E_RNA) where: Base-Base interactions energy: -49.578 where: short stacking energy: -36.015 Base-Backbone interact. energy: -0.108 local terms energy: -74.120054 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -289.910846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.910846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.910846 (E_RNA) where: Base-Base interactions energy: -183.660 where: short stacking energy: -119.683 Base-Backbone interact. energy: -0.021 local terms energy: -106.230066 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -239.835415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.835415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.835415 (E_RNA) where: Base-Base interactions energy: -126.666 where: short stacking energy: -89.747 Base-Backbone interact. energy: 0.123 local terms energy: -113.292850 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -235.007956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.007956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.007956 (E_RNA) where: Base-Base interactions energy: -135.388 where: short stacking energy: -101.286 Base-Backbone interact. energy: 0.552 local terms energy: -100.172081 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -212.982592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.982592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.982592 (E_RNA) where: Base-Base interactions energy: -118.522 where: short stacking energy: -79.685 Base-Backbone interact. energy: -0.407 local terms energy: -94.053643 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -210.513825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.513825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.513825 (E_RNA) where: Base-Base interactions energy: -114.202 where: short stacking energy: -85.714 Base-Backbone interact. energy: -0.217 local terms energy: -96.094821 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -17.988 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -162.889837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.889837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.889837 (E_RNA) where: Base-Base interactions energy: -82.358 where: short stacking energy: -50.874 Base-Backbone interact. energy: -0.122 local terms energy: -80.409713 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -147.883829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.883829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.883829 (E_RNA) where: Base-Base interactions energy: -71.219 where: short stacking energy: -61.426 Base-Backbone interact. energy: -1.017 local terms energy: -75.647231 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -185.153808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.153808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.153808 (E_RNA) where: Base-Base interactions energy: -96.669 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.235 local terms energy: -88.249817 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -12.453 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -132.278404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.278404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.278404 (E_RNA) where: Base-Base interactions energy: -66.050 where: short stacking energy: -54.458 Base-Backbone interact. energy: 2.320 local terms energy: -68.548829 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -10.717 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -115.638576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.638576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.638576 (E_RNA) where: Base-Base interactions energy: -54.539 where: short stacking energy: -49.892 Base-Backbone interact. energy: 0.143 local terms energy: -61.242169 where: bonds (distance) C4'-P energy: -9.766 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -2.100 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -292.018616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.018616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.018616 (E_RNA) where: Base-Base interactions energy: -184.650 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.430 local terms energy: -106.939456 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -25.275 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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -248.263222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.263222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.263222 (E_RNA) where: Base-Base interactions energy: -144.621 where: short stacking energy: -104.916 Base-Backbone interact. energy: -0.017 local terms energy: -103.625254 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -214.776666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.776666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.776666 (E_RNA) where: Base-Base interactions energy: -130.699 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.295 local terms energy: -83.782485 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -214.009682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.009682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.009682 (E_RNA) where: Base-Base interactions energy: -119.439 where: short stacking energy: -84.202 Base-Backbone interact. energy: -0.200 local terms energy: -94.370344 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -18.885 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -203.446652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.446652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.446652 (E_RNA) where: Base-Base interactions energy: -122.140 where: short stacking energy: -80.581 Base-Backbone interact. energy: 1.095 local terms energy: -82.401652 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -18.867 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: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -196.861140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.861140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.861140 (E_RNA) where: Base-Base interactions energy: -109.446 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.048 local terms energy: -87.367444 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -170.353579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.353579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.353579 (E_RNA) where: Base-Base interactions energy: -104.247 where: short stacking energy: -72.673 Base-Backbone interact. energy: 1.667 local terms energy: -67.773653 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -154.997626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.997626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.997626 (E_RNA) where: Base-Base interactions energy: -89.909 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.183 local terms energy: -64.906253 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -138.056926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.056926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.056926 (E_RNA) where: Base-Base interactions energy: -68.676 where: short stacking energy: -53.118 Base-Backbone interact. energy: 0.886 local terms energy: -70.267351 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -130.566337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.566337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.566337 (E_RNA) where: Base-Base interactions energy: -69.192 where: short stacking energy: -53.755 Base-Backbone interact. energy: -0.459 local terms energy: -60.915919 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -287.179956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.179956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.179956 (E_RNA) where: Base-Base interactions energy: -179.186 where: short stacking energy: -116.573 Base-Backbone interact. energy: -0.976 local terms energy: -107.018666 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -268.598614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.598614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.598614 (E_RNA) where: Base-Base interactions energy: -165.981 where: short stacking energy: -116.207 Base-Backbone interact. energy: -0.001 local terms energy: -102.616536 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -28.239 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -208.416026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.416026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.416026 (E_RNA) where: Base-Base interactions energy: -127.000 where: short stacking energy: -82.204 Base-Backbone interact. energy: -0.103 local terms energy: -81.313616 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -212.280389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.280389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.280389 (E_RNA) where: Base-Base interactions energy: -127.393 where: short stacking energy: -79.218 Base-Backbone interact. energy: 0.282 local terms energy: -85.169081 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -15.211 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -201.471570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.471570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.471570 (E_RNA) where: Base-Base interactions energy: -110.249 where: short stacking energy: -84.939 Base-Backbone interact. energy: -0.479 local terms energy: -90.743027 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -187.839698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.839698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.839698 (E_RNA) where: Base-Base interactions energy: -107.190 where: short stacking energy: -70.526 Base-Backbone interact. energy: -0.395 local terms energy: -80.254483 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -9.052 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -173.817146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.817146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.817146 (E_RNA) where: Base-Base interactions energy: -89.053 where: short stacking energy: -48.972 Base-Backbone interact. energy: -0.407 local terms energy: -84.357226 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -174.892033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.892033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.892033 (E_RNA) where: Base-Base interactions energy: -97.676 where: short stacking energy: -70.993 Base-Backbone interact. energy: 0.462 local terms energy: -77.677595 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -14.223 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: 189 Temperature: 1.300000 Total energy: -111.800728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.800728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.800728 (E_RNA) where: Base-Base interactions energy: -43.033 where: short stacking energy: -39.409 Base-Backbone interact. energy: -0.428 local terms energy: -68.339550 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -13.320 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -120.037837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.037837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.037837 (E_RNA) where: Base-Base interactions energy: -47.222 where: short stacking energy: -49.788 Base-Backbone interact. energy: -0.774 local terms energy: -72.041820 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -294.368688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.368688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.368688 (E_RNA) where: Base-Base interactions energy: -182.725 where: short stacking energy: -108.374 Base-Backbone interact. energy: -0.461 local terms energy: -111.183474 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -27.211 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: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -257.275977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.275977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.275977 (E_RNA) where: Base-Base interactions energy: -152.522 where: short stacking energy: -117.891 Base-Backbone interact. energy: -0.033 local terms energy: -104.720690 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -231.293814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.293814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.293814 (E_RNA) where: Base-Base interactions energy: -133.303 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.023 local terms energy: -97.967852 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -193.534545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.534545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.534545 (E_RNA) where: Base-Base interactions energy: -108.181 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.103 local terms energy: -85.250095 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -219.374522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.374522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.374522 (E_RNA) where: Base-Base interactions energy: -123.281 where: short stacking energy: -70.703 Base-Backbone interact. energy: -0.594 local terms energy: -95.499467 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -13.638 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -194.575196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.575196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.575196 (E_RNA) where: Base-Base interactions energy: -109.901 where: short stacking energy: -76.061 Base-Backbone interact. energy: -0.593 local terms energy: -84.080944 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -178.715988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.715988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.715988 (E_RNA) where: Base-Base interactions energy: -98.129 where: short stacking energy: -69.584 Base-Backbone interact. energy: -0.160 local terms energy: -80.426961 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -18.992 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -166.139062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.139062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.139062 (E_RNA) where: Base-Base interactions energy: -89.994 where: short stacking energy: -65.538 Base-Backbone interact. energy: -0.651 local terms energy: -75.494132 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -7.971 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: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -140.665163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.665163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.665163 (E_RNA) where: Base-Base interactions energy: -72.174 where: short stacking energy: -63.794 Base-Backbone interact. energy: 0.239 local terms energy: -68.730310 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -105.701042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.701042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.701042 (E_RNA) where: Base-Base interactions energy: -33.923 where: short stacking energy: -31.499 Base-Backbone interact. energy: -0.262 local terms energy: -71.516021 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: 4.363 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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -296.312511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.312511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.312511 (E_RNA) where: Base-Base interactions energy: -188.060 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.245 local terms energy: -108.007310 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -29.190 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: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -257.655143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.655143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.655143 (E_RNA) where: Base-Base interactions energy: -150.081 where: short stacking energy: -106.297 Base-Backbone interact. energy: -0.100 local terms energy: -107.473967 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -26.418 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -239.707832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.707832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.707832 (E_RNA) where: Base-Base interactions energy: -135.098 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.020 local terms energy: -104.590180 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -16.495 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -205.855670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.855670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.855670 (E_RNA) where: Base-Base interactions energy: -112.573 where: short stacking energy: -82.328 Base-Backbone interact. energy: -0.066 local terms energy: -93.217096 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -199.090428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.090428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.090428 (E_RNA) where: Base-Base interactions energy: -106.076 where: short stacking energy: -77.147 Base-Backbone interact. energy: -0.576 local terms energy: -92.437500 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -14.188 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: 191 Temperature: 1.150000 Total energy: -156.764519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.764519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.764519 (E_RNA) where: Base-Base interactions energy: -83.544 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.016 local terms energy: -73.204524 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -11.702 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -188.194322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.194322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.194322 (E_RNA) where: Base-Base interactions energy: -110.840 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.033 local terms energy: -77.321238 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -140.891401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.891401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.891401 (E_RNA) where: Base-Base interactions energy: -62.578 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.871 local terms energy: -77.443205 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -9.012 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -126.296959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.296959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.296959 (E_RNA) where: Base-Base interactions energy: -52.947 where: short stacking energy: -52.083 Base-Backbone interact. energy: -0.308 local terms energy: -73.041284 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -101.437475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.437475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.437475 (E_RNA) where: Base-Base interactions energy: -47.123 where: short stacking energy: -35.986 Base-Backbone interact. energy: -0.240 local terms energy: -54.074748 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: 4.819 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -294.923865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.923865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.923865 (E_RNA) where: Base-Base interactions energy: -191.697 where: short stacking energy: -107.464 Base-Backbone interact. energy: 0.079 local terms energy: -103.305675 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -27.437 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -247.434882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.434882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.434882 (E_RNA) where: Base-Base interactions energy: -142.505 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.003 local terms energy: -104.927294 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -255.334164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.334164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.334164 (E_RNA) where: Base-Base interactions energy: -152.153 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.029 local terms energy: -103.151787 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -13.865 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: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -236.228944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.228944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.228944 (E_RNA) where: Base-Base interactions energy: -136.510 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.355 local terms energy: -99.363621 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -154.631415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.631415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.631415 (E_RNA) where: Base-Base interactions energy: -74.265 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.129 local terms energy: -80.237114 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -188.751698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.751698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.751698 (E_RNA) where: Base-Base interactions energy: -105.382 where: short stacking energy: -65.565 Base-Backbone interact. energy: -0.074 local terms energy: -83.295442 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -7.301 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -186.620512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.620512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.620512 (E_RNA) where: Base-Base interactions energy: -103.934 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.215 local terms energy: -82.471451 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -16.663 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -139.041359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.041359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.041359 (E_RNA) where: Base-Base interactions energy: -60.762 where: short stacking energy: -53.612 Base-Backbone interact. energy: 0.553 local terms energy: -78.832309 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -13.527 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -112.047811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.047811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.047811 (E_RNA) where: Base-Base interactions energy: -39.167 where: short stacking energy: -35.778 Base-Backbone interact. energy: -0.450 local terms energy: -72.430646 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -112.503400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.503400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.503400 (E_RNA) where: Base-Base interactions energy: -46.987 where: short stacking energy: -45.139 Base-Backbone interact. energy: 0.054 local terms energy: -65.570370 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -288.054940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.054940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.054940 (E_RNA) where: Base-Base interactions energy: -187.139 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.051 local terms energy: -100.864561 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -30.924 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -244.951844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.951844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.951844 (E_RNA) where: Base-Base interactions energy: -142.480 where: short stacking energy: -100.747 Base-Backbone interact. energy: -0.010 local terms energy: -102.461160 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -228.583426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.583426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.583426 (E_RNA) where: Base-Base interactions energy: -128.545 where: short stacking energy: -98.966 Base-Backbone interact. energy: -0.001 local terms energy: -100.037376 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -228.439970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.439970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.439970 (E_RNA) where: Base-Base interactions energy: -146.009 where: short stacking energy: -101.668 Base-Backbone interact. energy: 1.176 local terms energy: -83.607036 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -157.117948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.117948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.117948 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -66.015 Base-Backbone interact. energy: -0.180 local terms energy: -86.651653 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -11.701 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -169.388326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.388326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.388326 (E_RNA) where: Base-Base interactions energy: -87.082 where: short stacking energy: -52.042 Base-Backbone interact. energy: -0.277 local terms energy: -82.029174 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -174.807592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.807592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.807592 (E_RNA) where: Base-Base interactions energy: -92.971 where: short stacking energy: -63.053 Base-Backbone interact. energy: -0.174 local terms energy: -81.662959 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -140.581659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.581659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.581659 (E_RNA) where: Base-Base interactions energy: -66.091 where: short stacking energy: -63.598 Base-Backbone interact. energy: 0.071 local terms energy: -74.561077 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -108.352733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.352733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.352733 (E_RNA) where: Base-Base interactions energy: -43.457 where: short stacking energy: -38.458 Base-Backbone interact. energy: -1.434 local terms energy: -63.461680 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -109.918262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.918262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.918262 (E_RNA) where: Base-Base interactions energy: -56.446 where: short stacking energy: -50.347 Base-Backbone interact. energy: 0.436 local terms energy: -53.908937 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -2.387 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -282.214015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.214015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.214015 (E_RNA) where: Base-Base interactions energy: -177.616 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.291 local terms energy: -104.306239 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -24.819 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -238.606953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.606953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.606953 (E_RNA) where: Base-Base interactions energy: -140.938 where: short stacking energy: -94.778 Base-Backbone interact. energy: -0.559 local terms energy: -97.109573 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -236.361576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.361576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.361576 (E_RNA) where: Base-Base interactions energy: -141.268 where: short stacking energy: -96.515 Base-Backbone interact. energy: -0.162 local terms energy: -94.931402 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -22.549 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -216.125721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.125721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.125721 (E_RNA) where: Base-Base interactions energy: -122.104 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.101 local terms energy: -93.920305 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -193.705827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.705827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.705827 (E_RNA) where: Base-Base interactions energy: -109.242 where: short stacking energy: -80.428 Base-Backbone interact. energy: 0.751 local terms energy: -85.214603 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -160.516466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.516466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.516466 (E_RNA) where: Base-Base interactions energy: -71.664 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.003 local terms energy: -88.849386 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -179.683417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.683417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.683417 (E_RNA) where: Base-Base interactions energy: -108.786 where: short stacking energy: -72.285 Base-Backbone interact. energy: 0.539 local terms energy: -71.436426 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -17.271 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -124.610419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.610419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.610419 (E_RNA) where: Base-Base interactions energy: -53.224 where: short stacking energy: -50.712 Base-Backbone interact. energy: -0.083 local terms energy: -71.303203 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -2.556 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -136.431091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.431091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.431091 (E_RNA) where: Base-Base interactions energy: -80.141 where: short stacking energy: -69.647 Base-Backbone interact. energy: 0.324 local terms energy: -56.614644 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -8.123 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -133.796517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.796517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.796517 (E_RNA) where: Base-Base interactions energy: -68.649 where: short stacking energy: -54.998 Base-Backbone interact. energy: 1.877 local terms energy: -67.025018 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -8.269 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -306.912767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.912767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.912767 (E_RNA) where: Base-Base interactions energy: -194.718 where: short stacking energy: -116.138 Base-Backbone interact. energy: -0.098 local terms energy: -112.097222 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -246.977564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.977564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.977564 (E_RNA) where: Base-Base interactions energy: -142.826 where: short stacking energy: -109.602 Base-Backbone interact. energy: -0.015 local terms energy: -104.136205 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -240.758825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.758825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.758825 (E_RNA) where: Base-Base interactions energy: -145.373 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.199 local terms energy: -95.186984 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -203.497801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.497801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.497801 (E_RNA) where: Base-Base interactions energy: -111.359 where: short stacking energy: -81.326 Base-Backbone interact. energy: -0.918 local terms energy: -91.221396 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -201.739876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.739876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.739876 (E_RNA) where: Base-Base interactions energy: -113.015 where: short stacking energy: -80.934 Base-Backbone interact. energy: 0.786 local terms energy: -89.510734 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -18.177 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -181.977688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.977688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.977688 (E_RNA) where: Base-Base interactions energy: -92.885 where: short stacking energy: -63.671 Base-Backbone interact. energy: 0.980 local terms energy: -90.072239 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -12.602 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -159.262309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.262309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.262309 (E_RNA) where: Base-Base interactions energy: -69.173 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.030 local terms energy: -90.059817 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -144.673814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.673814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.673814 (E_RNA) where: Base-Base interactions energy: -64.057 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.104 local terms energy: -80.512516 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -12.540 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: 195 Temperature: 1.300000 Total energy: -146.347367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.347367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.347367 (E_RNA) where: Base-Base interactions energy: -81.312 where: short stacking energy: -53.105 Base-Backbone interact. energy: -1.251 local terms energy: -63.784406 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -103.651687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.651687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.651687 (E_RNA) where: Base-Base interactions energy: -31.978 where: short stacking energy: -30.305 Base-Backbone interact. energy: 0.632 local terms energy: -72.305482 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -303.080256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.080256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.080256 (E_RNA) where: Base-Base interactions energy: -190.265 where: short stacking energy: -108.421 Base-Backbone interact. energy: -0.710 local terms energy: -112.104936 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -27.036 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: 196 Temperature: 0.950000 Total energy: -243.428658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.428658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.428658 (E_RNA) where: Base-Base interactions energy: -147.095 where: short stacking energy: -96.504 Base-Backbone interact. energy: 0.093 local terms energy: -96.426470 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -234.067443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.067443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.067443 (E_RNA) where: Base-Base interactions energy: -141.238 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.078 local terms energy: -92.751984 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -206.241875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.241875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.241875 (E_RNA) where: Base-Base interactions energy: -124.342 where: short stacking energy: -80.012 Base-Backbone interact. energy: -0.215 local terms energy: -81.685248 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -230.931000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.931000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.931000 (E_RNA) where: Base-Base interactions energy: -133.715 where: short stacking energy: -99.348 Base-Backbone interact. energy: -0.073 local terms energy: -97.142410 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -208.071093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.071093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.071093 (E_RNA) where: Base-Base interactions energy: -124.765 where: short stacking energy: -88.388 Base-Backbone interact. energy: -0.014 local terms energy: -83.291958 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -21.025 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -151.694539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.694539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.694539 (E_RNA) where: Base-Base interactions energy: -66.129 where: short stacking energy: -56.031 Base-Backbone interact. energy: -0.093 local terms energy: -85.471919 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -13.156 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: 196 Temperature: 1.250000 Total energy: -139.957855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.957855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.957855 (E_RNA) where: Base-Base interactions energy: -53.638 where: short stacking energy: -53.638 Base-Backbone interact. energy: -0.026 local terms energy: -86.293749 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -12.952 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: 196 Temperature: 1.300000 Total energy: -132.266714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.266714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.266714 (E_RNA) where: Base-Base interactions energy: -64.080 where: short stacking energy: -50.769 Base-Backbone interact. energy: 4.655 local terms energy: -72.842028 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -111.686303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.686303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.686303 (E_RNA) where: Base-Base interactions energy: -51.949 where: short stacking energy: -48.441 Base-Backbone interact. energy: -0.390 local terms energy: -59.347298 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -7.111 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -291.643554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.643554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.643554 (E_RNA) where: Base-Base interactions energy: -184.312 where: short stacking energy: -108.260 Base-Backbone interact. energy: -0.007 local terms energy: -107.324755 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -28.628 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -247.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.121661 (E_RNA) where: Base-Base interactions energy: -152.362 where: short stacking energy: -95.722 Base-Backbone interact. energy: -0.350 local terms energy: -94.409263 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -225.182635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.182635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.182635 (E_RNA) where: Base-Base interactions energy: -133.109 where: short stacking energy: -92.209 Base-Backbone interact. energy: 1.317 local terms energy: -93.389975 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -243.018901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.018901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.018901 (E_RNA) where: Base-Base interactions energy: -133.688 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.005 local terms energy: -109.325623 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -202.808808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.808808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.808808 (E_RNA) where: Base-Base interactions energy: -113.485 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.341 local terms energy: -88.983187 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -20.618 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -188.241582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.241582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.241582 (E_RNA) where: Base-Base interactions energy: -102.275 where: short stacking energy: -75.267 Base-Backbone interact. energy: 0.402 local terms energy: -86.368238 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -150.338815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.338815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.338815 (E_RNA) where: Base-Base interactions energy: -73.095 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.207 local terms energy: -77.036516 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -130.406253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.406253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.406253 (E_RNA) where: Base-Base interactions energy: -53.691 where: short stacking energy: -54.491 Base-Backbone interact. energy: -0.213 local terms energy: -76.501334 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -117.531126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.531126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.531126 (E_RNA) where: Base-Base interactions energy: -45.050 where: short stacking energy: -44.668 Base-Backbone interact. energy: 0.985 local terms energy: -73.466497 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -4.775 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -108.223274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.223274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.223274 (E_RNA) where: Base-Base interactions energy: -48.115 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.057 local terms energy: -60.050993 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -6.717 flat angles P-C4'-P energy: -9.648 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -286.430284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.430284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.430284 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -118.526 Base-Backbone interact. energy: -0.002 local terms energy: -108.398139 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -249.379167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.379167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.379167 (E_RNA) where: Base-Base interactions energy: -153.749 where: short stacking energy: -92.279 Base-Backbone interact. energy: 1.008 local terms energy: -96.638773 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -250.567765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.567765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.567765 (E_RNA) where: Base-Base interactions energy: -146.215 where: short stacking energy: -113.894 Base-Backbone interact. energy: -0.002 local terms energy: -104.350038 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -213.262574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.262574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.262574 (E_RNA) where: Base-Base interactions energy: -117.542 where: short stacking energy: -84.323 Base-Backbone interact. energy: 0.162 local terms energy: -95.882460 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -221.102786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.102786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.102786 (E_RNA) where: Base-Base interactions energy: -124.662 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.197 local terms energy: -96.243662 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -208.120111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.120111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.120111 (E_RNA) where: Base-Base interactions energy: -120.798 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.023 local terms energy: -87.299214 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -143.935624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.935624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.935624 (E_RNA) where: Base-Base interactions energy: -63.327 where: short stacking energy: -62.859 Base-Backbone interact. energy: -0.056 local terms energy: -80.552057 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -15.823 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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -124.699852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.699852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.699852 (E_RNA) where: Base-Base interactions energy: -53.115 where: short stacking energy: -53.115 Base-Backbone interact. energy: -0.176 local terms energy: -71.408996 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -6.734 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: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -113.029239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.029239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.029239 (E_RNA) where: Base-Base interactions energy: -55.302 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.117 local terms energy: -57.610173 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -128.052771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.052771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.052771 (E_RNA) where: Base-Base interactions energy: -56.326 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.108 local terms energy: -71.618222 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -10.987 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -271.974564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.974564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.974564 (E_RNA) where: Base-Base interactions energy: -170.601 where: short stacking energy: -110.931 Base-Backbone interact. energy: -0.001 local terms energy: -101.372427 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -30.066 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -246.712330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.712330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.712330 (E_RNA) where: Base-Base interactions energy: -146.350 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.080 local terms energy: -100.282331 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -241.849679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.849679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.849679 (E_RNA) where: Base-Base interactions energy: -149.751 where: short stacking energy: -91.595 Base-Backbone interact. energy: -0.024 local terms energy: -92.074722 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -15.966 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -233.749434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.749434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.749434 (E_RNA) where: Base-Base interactions energy: -140.863 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.156 local terms energy: -92.730605 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -26.686 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: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -192.017687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.017687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.017687 (E_RNA) where: Base-Base interactions energy: -106.289 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.187 local terms energy: -85.542342 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -12.461 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: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -208.442106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.442106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.442106 (E_RNA) where: Base-Base interactions energy: -119.367 where: short stacking energy: -86.604 Base-Backbone interact. energy: 0.420 local terms energy: -89.495590 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -19.018 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -151.518556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.518556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.518556 (E_RNA) where: Base-Base interactions energy: -64.304 where: short stacking energy: -61.982 Base-Backbone interact. energy: -0.065 local terms energy: -87.149470 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -152.919208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.919208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.919208 (E_RNA) where: Base-Base interactions energy: -81.204 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.352 local terms energy: -71.363167 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -16.498 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: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -167.212533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.212533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.212533 (E_RNA) where: Base-Base interactions energy: -95.493 where: short stacking energy: -59.550 Base-Backbone interact. energy: 0.825 local terms energy: -72.545274 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -131.620512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.620512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.620512 (E_RNA) where: Base-Base interactions energy: -56.925 where: short stacking energy: -47.308 Base-Backbone interact. energy: 0.418 local terms energy: -75.113980 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -272.075598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.075598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.075598 (E_RNA) where: Base-Base interactions energy: -167.337 where: short stacking energy: -102.942 Base-Backbone interact. energy: -0.010 local terms energy: -104.728447 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -252.622421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.622421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.622421 (E_RNA) where: Base-Base interactions energy: -147.142 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.385 local terms energy: -105.095168 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -28.883 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -245.230136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.230136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.230136 (E_RNA) where: Base-Base interactions energy: -148.759 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.510 local terms energy: -95.960531 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -224.476964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.476964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.476964 (E_RNA) where: Base-Base interactions energy: -132.905 where: short stacking energy: -86.325 Base-Backbone interact. energy: 2.049 local terms energy: -93.621425 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -19.808 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -190.018616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.018616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.018616 (E_RNA) where: Base-Base interactions energy: -102.617 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.401 local terms energy: -87.000613 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -197.489676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.489676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.489676 (E_RNA) where: Base-Base interactions energy: -116.899 where: short stacking energy: -82.177 Base-Backbone interact. energy: -0.000 local terms energy: -80.590857 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -12.966 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: 200 Temperature: 1.200000 Total energy: -147.833152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.833152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.833152 (E_RNA) where: Base-Base interactions energy: -69.440 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.546 local terms energy: -77.847298 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -13.327 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -123.946967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.946967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.946967 (E_RNA) where: Base-Base interactions energy: -59.074 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.598 local terms energy: -64.275013 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: 5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -128.488844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.488844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.488844 (E_RNA) where: Base-Base interactions energy: -56.069 where: short stacking energy: -56.069 Base-Backbone interact. energy: -1.320 local terms energy: -71.099386 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -117.461017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.461017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.461017 (E_RNA) where: Base-Base interactions energy: -48.558 where: short stacking energy: -45.244 Base-Backbone interact. energy: -1.491 local terms energy: -67.412444 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -9.504 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -289.934274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.934274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.934274 (E_RNA) where: Base-Base interactions energy: -180.031 where: short stacking energy: -110.245 Base-Backbone interact. energy: -0.098 local terms energy: -109.805221 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -25.847 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -256.095330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.095330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.095330 (E_RNA) where: Base-Base interactions energy: -157.020 where: short stacking energy: -105.673 Base-Backbone interact. energy: -0.001 local terms energy: -99.073816 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -23.881 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -257.200966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.200966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.200966 (E_RNA) where: Base-Base interactions energy: -148.299 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.203 local terms energy: -108.698371 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -23.730 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -246.447043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.447043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.447043 (E_RNA) where: Base-Base interactions energy: -149.640 where: short stacking energy: -86.049 Base-Backbone interact. energy: 0.370 local terms energy: -97.177635 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -18.853 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -208.095489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.095489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.095489 (E_RNA) where: Base-Base interactions energy: -124.903 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.022 local terms energy: -83.169923 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -156.191912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.191912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.191912 (E_RNA) where: Base-Base interactions energy: -71.964 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.182 local terms energy: -84.046165 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -183.187524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.187524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.187524 (E_RNA) where: Base-Base interactions energy: -110.303 where: short stacking energy: -83.489 Base-Backbone interact. energy: -0.030 local terms energy: -72.854447 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -136.404350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.404350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.404350 (E_RNA) where: Base-Base interactions energy: -61.201 where: short stacking energy: -61.201 Base-Backbone interact. energy: -0.145 local terms energy: -75.058687 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -127.689345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.689345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.689345 (E_RNA) where: Base-Base interactions energy: -62.429 where: short stacking energy: -53.750 Base-Backbone interact. energy: 1.145 local terms energy: -66.406195 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -142.843428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.843428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.843428 (E_RNA) where: Base-Base interactions energy: -77.866 where: short stacking energy: -44.745 Base-Backbone interact. energy: -0.341 local terms energy: -64.635974 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -290.543856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.543856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.543856 (E_RNA) where: Base-Base interactions energy: -177.885 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.003 local terms energy: -112.656421 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -262.429695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.429695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.429695 (E_RNA) where: Base-Base interactions energy: -166.967 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.001 local terms energy: -95.461549 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -248.419557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.419557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.419557 (E_RNA) where: Base-Base interactions energy: -142.741 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.191 local terms energy: -105.487434 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -22.647 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: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -232.178574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.178574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.178574 (E_RNA) where: Base-Base interactions energy: -134.071 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.476 local terms energy: -97.631610 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -28.808 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -183.157822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.157822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.157822 (E_RNA) where: Base-Base interactions energy: -102.594 where: short stacking energy: -74.537 Base-Backbone interact. energy: 0.247 local terms energy: -80.811683 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -9.427 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -153.270016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.270016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.270016 (E_RNA) where: Base-Base interactions energy: -77.752 where: short stacking energy: -55.495 Base-Backbone interact. energy: -0.269 local terms energy: -75.249145 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -10.282 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -183.357838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.357838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.357838 (E_RNA) where: Base-Base interactions energy: -108.418 where: short stacking energy: -78.333 Base-Backbone interact. energy: -1.576 local terms energy: -73.364286 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -10.861 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: 202 Temperature: 1.250000 Total energy: -132.400237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.400237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.400237 (E_RNA) where: Base-Base interactions energy: -64.597 where: short stacking energy: -64.597 Base-Backbone interact. energy: 1.214 local terms energy: -69.016833 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -9.492 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: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -142.351953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.351953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.351953 (E_RNA) where: Base-Base interactions energy: -76.742 where: short stacking energy: -44.544 Base-Backbone interact. energy: 0.391 local terms energy: -66.001257 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -9.253 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -129.698810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.698810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.698810 (E_RNA) where: Base-Base interactions energy: -64.350 where: short stacking energy: -64.350 Base-Backbone interact. energy: -0.055 local terms energy: -65.294229 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -11.134 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: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -297.204190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.204190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.204190 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -106.998 Base-Backbone interact. energy: -0.750 local terms energy: -104.612879 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -29.053 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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -283.297679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.297679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.297679 (E_RNA) where: Base-Base interactions energy: -171.992 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.379 local terms energy: -110.926132 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -18.742 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -255.197000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.197000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.197000 (E_RNA) where: Base-Base interactions energy: -156.894 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.002 local terms energy: -98.301647 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -24.112 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: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -220.523843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.523843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.523843 (E_RNA) where: Base-Base interactions energy: -126.628 where: short stacking energy: -91.964 Base-Backbone interact. energy: -0.590 local terms energy: -93.306689 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -216.470386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.470386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.470386 (E_RNA) where: Base-Base interactions energy: -121.662 where: short stacking energy: -73.763 Base-Backbone interact. energy: -0.869 local terms energy: -93.938892 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -179.637592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.637592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.637592 (E_RNA) where: Base-Base interactions energy: -106.140 where: short stacking energy: -75.346 Base-Backbone interact. energy: 1.031 local terms energy: -74.528079 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -138.746569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.746569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.746569 (E_RNA) where: Base-Base interactions energy: -64.819 where: short stacking energy: -56.425 Base-Backbone interact. energy: -0.059 local terms energy: -73.868707 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -130.437252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.437252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.437252 (E_RNA) where: Base-Base interactions energy: -58.062 where: short stacking energy: -51.312 Base-Backbone interact. energy: -1.419 local terms energy: -70.956247 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -13.379 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: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -113.104332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.104332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.104332 (E_RNA) where: Base-Base interactions energy: -48.423 where: short stacking energy: -47.185 Base-Backbone interact. energy: 2.890 local terms energy: -67.571801 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -3.839 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -111.855250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.855250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.855250 (E_RNA) where: Base-Base interactions energy: -49.030 where: short stacking energy: -47.139 Base-Backbone interact. energy: 4.254 local terms energy: -67.079215 where: bonds (distance) C4'-P energy: -9.624 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -6.557 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -301.000044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.000044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.000044 (E_RNA) where: Base-Base interactions energy: -194.162 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.000 local terms energy: -106.837678 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -31.948 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: 204 Temperature: 0.950000 Total energy: -268.618626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.618626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.618626 (E_RNA) where: Base-Base interactions energy: -153.462 where: short stacking energy: -99.142 Base-Backbone interact. energy: -0.038 local terms energy: -115.118098 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -256.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.986405 (E_RNA) where: Base-Base interactions energy: -151.356 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.115 local terms energy: -105.515672 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -24.675 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -235.263168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.263168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.263168 (E_RNA) where: Base-Base interactions energy: -134.917 where: short stacking energy: -91.736 Base-Backbone interact. energy: -0.221 local terms energy: -100.125406 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -25.016 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -196.361792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.361792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.361792 (E_RNA) where: Base-Base interactions energy: -112.014 where: short stacking energy: -72.329 Base-Backbone interact. energy: -0.859 local terms energy: -83.488240 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -212.036889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.036889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.036889 (E_RNA) where: Base-Base interactions energy: -119.548 where: short stacking energy: -83.442 Base-Backbone interact. energy: -0.535 local terms energy: -91.953082 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -22.939 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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -129.751899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.751899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.751899 (E_RNA) where: Base-Base interactions energy: -48.720 where: short stacking energy: -48.074 Base-Backbone interact. energy: -0.268 local terms energy: -80.763930 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -111.786053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.786053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.786053 (E_RNA) where: Base-Base interactions energy: -57.945 where: short stacking energy: -55.383 Base-Backbone interact. energy: -0.652 local terms energy: -53.188811 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -137.374237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.374237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.374237 (E_RNA) where: Base-Base interactions energy: -56.578 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.276 local terms energy: -80.519940 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -111.083429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.083429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.083429 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -42.036 Base-Backbone interact. energy: -0.443 local terms energy: -68.603689 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -12.204 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -292.683862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.683862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.683862 (E_RNA) where: Base-Base interactions energy: -188.222 where: short stacking energy: -104.648 Base-Backbone interact. energy: 0.425 local terms energy: -104.887467 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.344 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: 205 Temperature: 0.950000 Total energy: -266.204083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.204083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.204083 (E_RNA) where: Base-Base interactions energy: -155.439 where: short stacking energy: -112.888 Base-Backbone interact. energy: -0.572 local terms energy: -110.193162 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -28.926 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -262.051791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.051791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.051791 (E_RNA) where: Base-Base interactions energy: -166.133 where: short stacking energy: -102.330 Base-Backbone interact. energy: -0.427 local terms energy: -95.492149 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -24.240 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -231.522597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.522597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.522597 (E_RNA) where: Base-Base interactions energy: -135.348 where: short stacking energy: -99.369 Base-Backbone interact. energy: -0.066 local terms energy: -96.108966 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -22.283 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: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -214.422643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.422643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.422643 (E_RNA) where: Base-Base interactions energy: -118.241 where: short stacking energy: -83.346 Base-Backbone interact. energy: -0.068 local terms energy: -96.113166 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -215.969823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.969823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.969823 (E_RNA) where: Base-Base interactions energy: -122.412 where: short stacking energy: -92.329 Base-Backbone interact. energy: -0.050 local terms energy: -93.507561 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -15.751 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -153.698505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.698505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.698505 (E_RNA) where: Base-Base interactions energy: -62.741 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.124 local terms energy: -90.834380 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -137.790692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.790692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.790692 (E_RNA) where: Base-Base interactions energy: -55.909 where: short stacking energy: -53.670 Base-Backbone interact. energy: -1.106 local terms energy: -80.776251 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -131.235993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.235993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.235993 (E_RNA) where: Base-Base interactions energy: -62.032 where: short stacking energy: -53.143 Base-Backbone interact. energy: 0.675 local terms energy: -69.879753 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -10.837 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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -122.119136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.119136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.119136 (E_RNA) where: Base-Base interactions energy: -50.223 where: short stacking energy: -43.317 Base-Backbone interact. energy: 0.163 local terms energy: -72.059111 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -302.960610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.960610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.960610 (E_RNA) where: Base-Base interactions energy: -197.086 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.421 local terms energy: -105.453384 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -265.587088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.587088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.587088 (E_RNA) where: Base-Base interactions energy: -162.346 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.018 local terms energy: -103.222901 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -28.455 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -239.071124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.071124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.071124 (E_RNA) where: Base-Base interactions energy: -146.180 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.466 local terms energy: -92.425573 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -253.794059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.794059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.794059 (E_RNA) where: Base-Base interactions energy: -161.052 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.040 local terms energy: -92.701661 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -186.909891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.909891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.909891 (E_RNA) where: Base-Base interactions energy: -105.968 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.581 local terms energy: -80.360891 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -209.505206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.505206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.505206 (E_RNA) where: Base-Base interactions energy: -129.873 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.084 local terms energy: -79.547609 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -137.745644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.745644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.745644 (E_RNA) where: Base-Base interactions energy: -60.501 where: short stacking energy: -54.854 Base-Backbone interact. energy: 0.307 local terms energy: -77.552009 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -134.156025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.156025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.156025 (E_RNA) where: Base-Base interactions energy: -67.485 where: short stacking energy: -60.318 Base-Backbone interact. energy: -0.010 local terms energy: -66.661871 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -9.345 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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -116.585806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.585806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.585806 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -43.301 Base-Backbone interact. energy: -0.115 local terms energy: -67.661492 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -146.610892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.610892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.610892 (E_RNA) where: Base-Base interactions energy: -68.218 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.036 local terms energy: -78.356426 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -299.160844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.160844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.160844 (E_RNA) where: Base-Base interactions energy: -187.282 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.110 local terms energy: -111.768902 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -236.734728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.734728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.734728 (E_RNA) where: Base-Base interactions energy: -133.654 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.282 local terms energy: -102.798905 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -233.827970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.827970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.827970 (E_RNA) where: Base-Base interactions energy: -132.807 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.026 local terms energy: -100.995020 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -14.071 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -215.189226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.189226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.189226 (E_RNA) where: Base-Base interactions energy: -118.394 where: short stacking energy: -80.987 Base-Backbone interact. energy: -0.024 local terms energy: -96.771152 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -18.274 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: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -234.740027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.740027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.740027 (E_RNA) where: Base-Base interactions energy: -145.400 where: short stacking energy: -83.670 Base-Backbone interact. energy: -0.354 local terms energy: -88.986532 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -14.030 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: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -213.091257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.091257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.091257 (E_RNA) where: Base-Base interactions energy: -125.419 where: short stacking energy: -87.449 Base-Backbone interact. energy: -0.217 local terms energy: -87.454868 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -166.649007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.649007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.649007 (E_RNA) where: Base-Base interactions energy: -96.151 where: short stacking energy: -57.747 Base-Backbone interact. energy: -0.759 local terms energy: -69.739480 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -130.364488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.364488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.364488 (E_RNA) where: Base-Base interactions energy: -53.782 where: short stacking energy: -53.782 Base-Backbone interact. energy: -0.201 local terms energy: -76.382329 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -146.673453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.673453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.673453 (E_RNA) where: Base-Base interactions energy: -72.283 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.524 local terms energy: -73.866448 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -118.545445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545445 (E_RNA) where: Base-Base interactions energy: -52.388 where: short stacking energy: -49.970 Base-Backbone interact. energy: -0.421 local terms energy: -65.736403 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -14.401 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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -291.420877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.420877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.420877 (E_RNA) where: Base-Base interactions energy: -184.744 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.295 local terms energy: -106.382486 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -250.195370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.195370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.195370 (E_RNA) where: Base-Base interactions energy: -142.045 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.025 local terms energy: -108.125088 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -242.437196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.437196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.437196 (E_RNA) where: Base-Base interactions energy: -136.137 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.037 local terms energy: -106.262325 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -21.687 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -221.109295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.109295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.109295 (E_RNA) where: Base-Base interactions energy: -122.978 where: short stacking energy: -95.825 Base-Backbone interact. energy: 0.898 local terms energy: -99.029737 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -190.789737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.789737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.789737 (E_RNA) where: Base-Base interactions energy: -113.162 where: short stacking energy: -65.419 Base-Backbone interact. energy: -0.391 local terms energy: -77.236202 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -190.934170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.934170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.934170 (E_RNA) where: Base-Base interactions energy: -108.846 where: short stacking energy: -76.380 Base-Backbone interact. energy: 1.679 local terms energy: -83.766513 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -200.087263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.087263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.087263 (E_RNA) where: Base-Base interactions energy: -113.104 where: short stacking energy: -84.075 Base-Backbone interact. energy: -0.518 local terms energy: -86.465614 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -127.937435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.937435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.937435 (E_RNA) where: Base-Base interactions energy: -52.958 where: short stacking energy: -47.982 Base-Backbone interact. energy: -0.042 local terms energy: -74.937510 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -116.653264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.653264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.653264 (E_RNA) where: Base-Base interactions energy: -49.336 where: short stacking energy: -46.511 Base-Backbone interact. energy: 0.476 local terms energy: -67.793286 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -8.635 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -118.443612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.443612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.443612 (E_RNA) where: Base-Base interactions energy: -53.257 where: short stacking energy: -45.641 Base-Backbone interact. energy: 0.926 local terms energy: -66.113036 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -2.609 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -276.537816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.537816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.537816 (E_RNA) where: Base-Base interactions energy: -172.904 where: short stacking energy: -105.724 Base-Backbone interact. energy: -0.097 local terms energy: -103.536974 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -258.847959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.847959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.847959 (E_RNA) where: Base-Base interactions energy: -147.243 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.004 local terms energy: -111.600414 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.715 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -240.976795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.976795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.976795 (E_RNA) where: Base-Base interactions energy: -145.116 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.028 local terms energy: -95.832695 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -24.150 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: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -195.183237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.183237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.183237 (E_RNA) where: Base-Base interactions energy: -108.743 where: short stacking energy: -73.404 Base-Backbone interact. energy: -0.113 local terms energy: -86.326911 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -159.541290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.541290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.541290 (E_RNA) where: Base-Base interactions energy: -70.824 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.061 local terms energy: -88.656224 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -14.337 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -200.984529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.984529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.984529 (E_RNA) where: Base-Base interactions energy: -114.523 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.125 local terms energy: -86.336544 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -177.688483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.688483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.688483 (E_RNA) where: Base-Base interactions energy: -90.432 where: short stacking energy: -65.649 Base-Backbone interact. energy: -1.009 local terms energy: -86.247417 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -125.382038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.382038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.382038 (E_RNA) where: Base-Base interactions energy: -60.824 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.053 local terms energy: -64.505215 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -2.556 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -129.707522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.707522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.707522 (E_RNA) where: Base-Base interactions energy: -59.398 where: short stacking energy: -55.230 Base-Backbone interact. energy: -0.172 local terms energy: -70.136785 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -116.934503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.934503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.934503 (E_RNA) where: Base-Base interactions energy: -50.447 where: short stacking energy: -49.959 Base-Backbone interact. energy: -0.030 local terms energy: -66.457625 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -3.368 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -279.104293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.104293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.104293 (E_RNA) where: Base-Base interactions energy: -168.404 where: short stacking energy: -97.870 Base-Backbone interact. energy: -0.499 local terms energy: -110.201098 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -231.625383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.625383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.625383 (E_RNA) where: Base-Base interactions energy: -129.886 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.823 local terms energy: -100.916496 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -229.395621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.395621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.395621 (E_RNA) where: Base-Base interactions energy: -131.651 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.296 local terms energy: -97.448889 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -211.727477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.727477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.727477 (E_RNA) where: Base-Base interactions energy: -120.439 where: short stacking energy: -82.097 Base-Backbone interact. energy: 0.214 local terms energy: -91.502847 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -183.967791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.967791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.967791 (E_RNA) where: Base-Base interactions energy: -103.185 where: short stacking energy: -72.808 Base-Backbone interact. energy: -1.272 local terms energy: -79.510214 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -170.156753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.156753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.156753 (E_RNA) where: Base-Base interactions energy: -89.250 where: short stacking energy: -89.250 Base-Backbone interact. energy: 1.206 local terms energy: -82.112902 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -15.409 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: 210 Temperature: 1.200000 Total energy: -125.228526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.228526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.228526 (E_RNA) where: Base-Base interactions energy: -58.324 where: short stacking energy: -58.324 Base-Backbone interact. energy: -0.406 local terms energy: -66.498437 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -178.926365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.926365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.926365 (E_RNA) where: Base-Base interactions energy: -104.755 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.093 local terms energy: -74.078578 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -119.679200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.679200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.679200 (E_RNA) where: Base-Base interactions energy: -52.692 where: short stacking energy: -52.892 Base-Backbone interact. energy: -0.237 local terms energy: -66.749690 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -120.299902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.299902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.299902 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -48.520 Base-Backbone interact. energy: -0.082 local terms energy: -71.569638 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -272.888416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.888416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.888416 (E_RNA) where: Base-Base interactions energy: -166.311 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.190 local terms energy: -106.387973 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -248.815517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.815517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.815517 (E_RNA) where: Base-Base interactions energy: -139.779 where: short stacking energy: -101.501 Base-Backbone interact. energy: -0.004 local terms energy: -109.032732 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -26.645 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -226.406291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.406291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.406291 (E_RNA) where: Base-Base interactions energy: -133.730 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.701 local terms energy: -91.975375 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -200.565285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.565285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.565285 (E_RNA) where: Base-Base interactions energy: -115.154 where: short stacking energy: -85.550 Base-Backbone interact. energy: -0.056 local terms energy: -85.355213 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -193.140700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.140700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.140700 (E_RNA) where: Base-Base interactions energy: -104.642 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.144 local terms energy: -88.354207 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -153.262679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.262679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.262679 (E_RNA) where: Base-Base interactions energy: -84.510 where: short stacking energy: -50.732 Base-Backbone interact. energy: 0.699 local terms energy: -69.451447 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -12.545 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: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -139.806503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.806503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.806503 (E_RNA) where: Base-Base interactions energy: -73.689 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.355 local terms energy: -65.763341 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -11.146 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -150.269975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.269975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.269975 (E_RNA) where: Base-Base interactions energy: -80.975 where: short stacking energy: -50.991 Base-Backbone interact. energy: -1.163 local terms energy: -68.131446 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -4.149 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: 211 Temperature: 1.300000 Total energy: -113.503159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.503159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.503159 (E_RNA) where: Base-Base interactions energy: -43.882 where: short stacking energy: -40.516 Base-Backbone interact. energy: 0.179 local terms energy: -69.799386 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: 0.461 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -109.748627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.748627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.748627 (E_RNA) where: Base-Base interactions energy: -50.557 where: short stacking energy: -36.232 Base-Backbone interact. energy: -0.772 local terms energy: -58.419224 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -256.982790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.982790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.982790 (E_RNA) where: Base-Base interactions energy: -165.358 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.524 local terms energy: -91.100917 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -236.408881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.408881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.408881 (E_RNA) where: Base-Base interactions energy: -138.093 where: short stacking energy: -104.828 Base-Backbone interact. energy: -0.297 local terms energy: -98.018986 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -20.556 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -233.258809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.258809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.258809 (E_RNA) where: Base-Base interactions energy: -138.446 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.411 local terms energy: -94.401862 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -23.720 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -228.169244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.169244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.169244 (E_RNA) where: Base-Base interactions energy: -143.575 where: short stacking energy: -93.606 Base-Backbone interact. energy: 2.031 local terms energy: -86.624790 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -208.402125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.402125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.402125 (E_RNA) where: Base-Base interactions energy: -113.369 where: short stacking energy: -81.738 Base-Backbone interact. energy: -0.679 local terms energy: -94.354423 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -152.736435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.736435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.736435 (E_RNA) where: Base-Base interactions energy: -73.222 where: short stacking energy: -73.222 Base-Backbone interact. energy: -0.009 local terms energy: -79.504959 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -20.018 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -157.581753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.581753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.581753 (E_RNA) where: Base-Base interactions energy: -68.908 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.124 local terms energy: -88.549685 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -11.177 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -126.660193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.660193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.660193 (E_RNA) where: Base-Base interactions energy: -57.097 where: short stacking energy: -57.097 Base-Backbone interact. energy: -0.176 local terms energy: -69.387187 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -117.368534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.368534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.368534 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.390 local terms energy: -71.718205 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -103.021671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.021671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.021671 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -44.159 Base-Backbone interact. energy: -0.578 local terms energy: -58.241755 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -3.724 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -284.264425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.264425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.264425 (E_RNA) where: Base-Base interactions energy: -179.071 where: short stacking energy: -109.955 Base-Backbone interact. energy: -0.211 local terms energy: -104.982234 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -230.076306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.076306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.076306 (E_RNA) where: Base-Base interactions energy: -127.847 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.725 local terms energy: -101.504257 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -19.601 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: 213 Temperature: 1.000000 Total energy: -234.111082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.111082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.111082 (E_RNA) where: Base-Base interactions energy: -133.993 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.001 local terms energy: -100.116533 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -21.924 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -207.021731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.021731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.021731 (E_RNA) where: Base-Base interactions energy: -121.899 where: short stacking energy: -80.826 Base-Backbone interact. energy: 2.771 local terms energy: -87.893676 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -14.323 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -210.859261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.859261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.859261 (E_RNA) where: Base-Base interactions energy: -120.061 where: short stacking energy: -97.591 Base-Backbone interact. energy: -0.009 local terms energy: -90.789724 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -145.802831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.802831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.802831 (E_RNA) where: Base-Base interactions energy: -68.735 where: short stacking energy: -54.795 Base-Backbone interact. energy: -0.236 local terms energy: -76.832057 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -12.343 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -151.062325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.062325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.062325 (E_RNA) where: Base-Base interactions energy: -69.690 where: short stacking energy: -69.690 Base-Backbone interact. energy: 0.616 local terms energy: -81.988009 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -14.323 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -136.102537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.102537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.102537 (E_RNA) where: Base-Base interactions energy: -62.544 where: short stacking energy: -62.544 Base-Backbone interact. energy: -0.008 local terms energy: -73.550520 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -126.356505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.356505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.356505 (E_RNA) where: Base-Base interactions energy: -58.257 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.444 local terms energy: -67.656136 where: bonds (distance) C4'-P energy: -7.707 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -113.396378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.396378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.396378 (E_RNA) where: Base-Base interactions energy: -57.069 where: short stacking energy: -40.042 Base-Backbone interact. energy: 1.463 local terms energy: -57.790127 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: 3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -278.276810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.276810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.276810 (E_RNA) where: Base-Base interactions energy: -167.561 where: short stacking energy: -113.455 Base-Backbone interact. energy: -1.026 local terms energy: -109.689594 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -249.384520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.384520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.384520 (E_RNA) where: Base-Base interactions energy: -138.057 where: short stacking energy: -99.952 Base-Backbone interact. energy: -0.651 local terms energy: -110.676144 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -26.866 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -234.196390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.196390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.196390 (E_RNA) where: Base-Base interactions energy: -129.537 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.004 local terms energy: -104.656079 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -221.024336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.024336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.024336 (E_RNA) where: Base-Base interactions energy: -125.977 where: short stacking energy: -98.975 Base-Backbone interact. energy: -0.013 local terms energy: -95.033759 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -210.285742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.285742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.285742 (E_RNA) where: Base-Base interactions energy: -120.933 where: short stacking energy: -92.702 Base-Backbone interact. energy: 0.868 local terms energy: -90.220419 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -141.102042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.102042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.102042 (E_RNA) where: Base-Base interactions energy: -63.102 where: short stacking energy: -48.283 Base-Backbone interact. energy: -0.291 local terms energy: -77.709121 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -14.279 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -164.507937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.507937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.507937 (E_RNA) where: Base-Base interactions energy: -83.019 where: short stacking energy: -77.631 Base-Backbone interact. energy: -0.171 local terms energy: -81.317598 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -140.915852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.915852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.915852 (E_RNA) where: Base-Base interactions energy: -60.980 where: short stacking energy: -58.087 Base-Backbone interact. energy: -0.064 local terms energy: -79.871778 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -144.607258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.607258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.607258 (E_RNA) where: Base-Base interactions energy: -61.847 where: short stacking energy: -56.866 Base-Backbone interact. energy: -0.141 local terms energy: -82.619016 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -8.424 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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -113.082290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.082290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.082290 (E_RNA) where: Base-Base interactions energy: -39.472 where: short stacking energy: -39.269 Base-Backbone interact. energy: -0.561 local terms energy: -73.049214 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -278.079078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.079078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.079078 (E_RNA) where: Base-Base interactions energy: -177.653 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.010 local terms energy: -100.416449 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -28.090 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -225.805459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.805459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.805459 (E_RNA) where: Base-Base interactions energy: -134.645 where: short stacking energy: -92.179 Base-Backbone interact. energy: -0.105 local terms energy: -91.055230 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -22.478 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -247.544324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.544324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.544324 (E_RNA) where: Base-Base interactions energy: -146.903 where: short stacking energy: -107.069 Base-Backbone interact. energy: -0.076 local terms energy: -100.565760 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -202.514837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.514837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.514837 (E_RNA) where: Base-Base interactions energy: -115.048 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.752 local terms energy: -86.714671 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -221.000201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.000201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.000201 (E_RNA) where: Base-Base interactions energy: -128.045 where: short stacking energy: -96.117 Base-Backbone interact. energy: -0.083 local terms energy: -92.872252 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -20.613 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -144.055759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.055759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.055759 (E_RNA) where: Base-Base interactions energy: -71.032 where: short stacking energy: -69.843 Base-Backbone interact. energy: -0.919 local terms energy: -72.104867 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -124.364773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.364773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.364773 (E_RNA) where: Base-Base interactions energy: -56.775 where: short stacking energy: -57.075 Base-Backbone interact. energy: 0.842 local terms energy: -68.431332 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -129.982954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.982954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.982954 (E_RNA) where: Base-Base interactions energy: -51.833 where: short stacking energy: -50.185 Base-Backbone interact. energy: -0.290 local terms energy: -77.860050 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -8.219 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -120.356675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.356675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.356675 (E_RNA) where: Base-Base interactions energy: -54.725 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.752 local terms energy: -64.879479 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -107.750355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.750355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.750355 (E_RNA) where: Base-Base interactions energy: -46.213 where: short stacking energy: -42.804 Base-Backbone interact. energy: 0.228 local terms energy: -61.765570 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -264.275640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.275640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.275640 (E_RNA) where: Base-Base interactions energy: -159.793 where: short stacking energy: -105.680 Base-Backbone interact. energy: -0.190 local terms energy: -104.293027 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -236.335958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.335958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.335958 (E_RNA) where: Base-Base interactions energy: -143.583 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.034 local terms energy: -92.718349 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -243.727318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.727318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.727318 (E_RNA) where: Base-Base interactions energy: -140.465 where: short stacking energy: -106.764 Base-Backbone interact. energy: -0.293 local terms energy: -102.969028 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -231.007776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.007776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.007776 (E_RNA) where: Base-Base interactions energy: -128.881 where: short stacking energy: -99.671 Base-Backbone interact. energy: 0.554 local terms energy: -102.681530 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -24.052 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -198.884853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.884853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.884853 (E_RNA) where: Base-Base interactions energy: -119.206 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.120 local terms energy: -79.558572 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -7.527 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: 216 Temperature: 1.150000 Total energy: -153.300403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.300403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.300403 (E_RNA) where: Base-Base interactions energy: -68.828 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.126 local terms energy: -84.346853 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -8.859 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -143.128384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.128384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.128384 (E_RNA) where: Base-Base interactions energy: -69.745 where: short stacking energy: -63.274 Base-Backbone interact. energy: 0.715 local terms energy: -74.097735 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -10.456 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -126.739452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.739452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.739452 (E_RNA) where: Base-Base interactions energy: -62.169 where: short stacking energy: -56.648 Base-Backbone interact. energy: -0.162 local terms energy: -64.408760 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -3.649 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -119.839813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.839813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.839813 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -48.095 Base-Backbone interact. energy: 0.166 local terms energy: -63.904557 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -4.641 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -103.784396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.784396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.784396 (E_RNA) where: Base-Base interactions energy: -39.568 where: short stacking energy: -37.465 Base-Backbone interact. energy: -0.081 local terms energy: -64.134877 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -246.560339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.560339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.560339 (E_RNA) where: Base-Base interactions energy: -147.308 where: short stacking energy: -105.103 Base-Backbone interact. energy: -0.319 local terms energy: -98.933725 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -22.912 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -237.600401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.600401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.600401 (E_RNA) where: Base-Base interactions energy: -137.848 where: short stacking energy: -93.654 Base-Backbone interact. energy: -0.009 local terms energy: -99.743829 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -243.785418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.785418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.785418 (E_RNA) where: Base-Base interactions energy: -147.122 where: short stacking energy: -109.296 Base-Backbone interact. energy: -0.073 local terms energy: -96.589847 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -221.686957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.686957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.686957 (E_RNA) where: Base-Base interactions energy: -130.858 where: short stacking energy: -90.058 Base-Backbone interact. energy: 0.840 local terms energy: -91.668988 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -18.960 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -205.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.535700 (E_RNA) where: Base-Base interactions energy: -114.212 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.181 local terms energy: -91.142281 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -145.586944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.586944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.586944 (E_RNA) where: Base-Base interactions energy: -68.100 where: short stacking energy: -63.077 Base-Backbone interact. energy: 0.521 local terms energy: -78.008167 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -8.541 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -136.149078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.149078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.149078 (E_RNA) where: Base-Base interactions energy: -68.482 where: short stacking energy: -68.482 Base-Backbone interact. energy: 0.253 local terms energy: -67.920033 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: -8.390 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -133.759982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.759982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.759982 (E_RNA) where: Base-Base interactions energy: -65.326 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.159 local terms energy: -68.274829 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -125.855709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.855709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.855709 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.105 Base-Backbone interact. energy: -0.103 local terms energy: -72.923825 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -127.679270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.679270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.679270 (E_RNA) where: Base-Base interactions energy: -54.859 where: short stacking energy: -50.082 Base-Backbone interact. energy: -0.502 local terms energy: -72.318858 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -268.892913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.892913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.892913 (E_RNA) where: Base-Base interactions energy: -166.336 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.130 local terms energy: -102.426861 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -243.372014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.372014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.372014 (E_RNA) where: Base-Base interactions energy: -140.692 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.337 local terms energy: -102.342810 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -233.139310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.139310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.139310 (E_RNA) where: Base-Base interactions energy: -129.220 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.472 local terms energy: -103.447627 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -223.137952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.137952 (E_RNA) where: Base-Base interactions energy: -128.806 where: short stacking energy: -82.182 Base-Backbone interact. energy: -0.474 local terms energy: -93.857553 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -210.830029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.830029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.830029 (E_RNA) where: Base-Base interactions energy: -121.337 where: short stacking energy: -83.194 Base-Backbone interact. energy: -0.787 local terms energy: -88.706842 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -17.114 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -142.777358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.777358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.777358 (E_RNA) where: Base-Base interactions energy: -65.399 where: short stacking energy: -64.349 Base-Backbone interact. energy: -0.956 local terms energy: -76.422151 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -137.371862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.371862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.371862 (E_RNA) where: Base-Base interactions energy: -63.243 where: short stacking energy: -50.391 Base-Backbone interact. energy: 0.212 local terms energy: -74.341194 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -123.612773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.612773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.612773 (E_RNA) where: Base-Base interactions energy: -51.147 where: short stacking energy: -41.909 Base-Backbone interact. energy: -0.197 local terms energy: -72.268195 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -1.648 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -133.865610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.865610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.865610 (E_RNA) where: Base-Base interactions energy: -58.307 where: short stacking energy: -58.307 Base-Backbone interact. energy: -0.015 local terms energy: -75.543429 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -8.715 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -127.018399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.018399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.018399 (E_RNA) where: Base-Base interactions energy: -51.339 where: short stacking energy: -47.658 Base-Backbone interact. energy: -0.069 local terms energy: -75.610183 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -273.494455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.494455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.494455 (E_RNA) where: Base-Base interactions energy: -169.641 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.107 local terms energy: -103.746081 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -259.590065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.590065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.590065 (E_RNA) where: Base-Base interactions energy: -160.787 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.520 local terms energy: -98.282721 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -240.739452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.739452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.739452 (E_RNA) where: Base-Base interactions energy: -142.326 where: short stacking energy: -102.654 Base-Backbone interact. energy: -0.162 local terms energy: -98.252055 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -215.674305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.674305 (E_RNA) where: Base-Base interactions energy: -122.083 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.006 local terms energy: -93.585311 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -189.826203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.826203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.826203 (E_RNA) where: Base-Base interactions energy: -116.747 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.356 local terms energy: -72.723431 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -14.722 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -146.968090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.968090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.968090 (E_RNA) where: Base-Base interactions energy: -66.114 where: short stacking energy: -64.272 Base-Backbone interact. energy: -0.144 local terms energy: -80.710345 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -151.888448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.888448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.888448 (E_RNA) where: Base-Base interactions energy: -66.856 where: short stacking energy: -65.716 Base-Backbone interact. energy: -0.139 local terms energy: -84.893439 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -12.780 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -131.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.286863 (E_RNA) where: Base-Base interactions energy: -48.265 where: short stacking energy: -43.347 Base-Backbone interact. energy: -0.423 local terms energy: -82.599117 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -15.019 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -117.427831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.427831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.427831 (E_RNA) where: Base-Base interactions energy: -46.728 where: short stacking energy: -42.720 Base-Backbone interact. energy: -0.189 local terms energy: -70.511138 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -112.691761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.691761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.691761 (E_RNA) where: Base-Base interactions energy: -41.798 where: short stacking energy: -38.290 Base-Backbone interact. energy: -0.242 local terms energy: -70.651751 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -1.928 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -251.253220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.253220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.253220 (E_RNA) where: Base-Base interactions energy: -152.924 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.063 local terms energy: -98.266138 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -283.835148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.835148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.835148 (E_RNA) where: Base-Base interactions energy: -166.142 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.049 local terms energy: -117.644116 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -225.660626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.660626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.660626 (E_RNA) where: Base-Base interactions energy: -133.283 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.603 local terms energy: -91.774574 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.544 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: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -203.671004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.671004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.671004 (E_RNA) where: Base-Base interactions energy: -112.442 where: short stacking energy: -83.996 Base-Backbone interact. energy: -1.361 local terms energy: -89.868406 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -204.010591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.010591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.010591 (E_RNA) where: Base-Base interactions energy: -110.551 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.759 local terms energy: -92.700809 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -157.833986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.833986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.833986 (E_RNA) where: Base-Base interactions energy: -82.608 where: short stacking energy: -79.447 Base-Backbone interact. energy: -0.434 local terms energy: -74.791850 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -133.455643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.455643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.455643 (E_RNA) where: Base-Base interactions energy: -53.548 where: short stacking energy: -47.139 Base-Backbone interact. energy: -1.521 local terms energy: -78.386521 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -8.973 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -138.926847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.926847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.926847 (E_RNA) where: Base-Base interactions energy: -65.137 where: short stacking energy: -62.500 Base-Backbone interact. energy: -0.260 local terms energy: -73.530230 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -127.755015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.755015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.755015 (E_RNA) where: Base-Base interactions energy: -57.706 where: short stacking energy: -57.178 Base-Backbone interact. energy: 0.535 local terms energy: -70.584024 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -132.811951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.811951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.811951 (E_RNA) where: Base-Base interactions energy: -56.855 where: short stacking energy: -54.854 Base-Backbone interact. energy: 1.405 local terms energy: -77.361804 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -10.905 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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -255.306647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.306647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.306647 (E_RNA) where: Base-Base interactions energy: -149.286 where: short stacking energy: -105.530 Base-Backbone interact. energy: -0.003 local terms energy: -106.017357 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -29.438 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: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -235.961657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.961657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.961657 (E_RNA) where: Base-Base interactions energy: -138.288 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.097 local terms energy: -97.576619 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -20.259 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -251.993746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.993746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.993746 (E_RNA) where: Base-Base interactions energy: -145.483 where: short stacking energy: -109.320 Base-Backbone interact. energy: -0.752 local terms energy: -105.758991 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -27.992 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -202.003588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.003588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.003588 (E_RNA) where: Base-Base interactions energy: -117.638 where: short stacking energy: -83.419 Base-Backbone interact. energy: 0.809 local terms energy: -85.174823 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -204.420622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.420622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.420622 (E_RNA) where: Base-Base interactions energy: -114.682 where: short stacking energy: -77.341 Base-Backbone interact. energy: -0.049 local terms energy: -89.690067 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -16.339 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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -143.737120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.737120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.737120 (E_RNA) where: Base-Base interactions energy: -71.323 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.636 local terms energy: -71.777350 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -9.911 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: 221 Temperature: 1.200000 Total energy: -138.357811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.357811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.357811 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -56.404 Base-Backbone interact. energy: -0.208 local terms energy: -70.362833 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -144.757020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.757020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.757020 (E_RNA) where: Base-Base interactions energy: -73.202 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.173 local terms energy: -71.381358 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -133.419602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.419602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.419602 (E_RNA) where: Base-Base interactions energy: -59.017 where: short stacking energy: -56.881 Base-Backbone interact. energy: 0.324 local terms energy: -74.725918 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -124.331975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.331975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.331975 (E_RNA) where: Base-Base interactions energy: -58.046 where: short stacking energy: -57.884 Base-Backbone interact. energy: 1.146 local terms energy: -67.431962 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -5.017 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -254.584876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.584876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.584876 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.015 local terms energy: -100.818186 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -24.890 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: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -239.202195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.202195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.202195 (E_RNA) where: Base-Base interactions energy: -148.729 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.851 local terms energy: -89.622611 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -233.629869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.629869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.629869 (E_RNA) where: Base-Base interactions energy: -135.010 where: short stacking energy: -95.098 Base-Backbone interact. energy: -0.025 local terms energy: -98.595579 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -225.190453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.190453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.190453 (E_RNA) where: Base-Base interactions energy: -134.760 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.033 local terms energy: -90.397463 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -224.771177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.771177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.771177 (E_RNA) where: Base-Base interactions energy: -127.672 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.108 local terms energy: -96.990753 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -138.071365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.071365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.071365 (E_RNA) where: Base-Base interactions energy: -66.624 where: short stacking energy: -54.235 Base-Backbone interact. energy: -0.329 local terms energy: -71.117999 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -135.530868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.530868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.530868 (E_RNA) where: Base-Base interactions energy: -71.946 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.097 local terms energy: -63.487828 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -137.484055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.484055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.484055 (E_RNA) where: Base-Base interactions energy: -71.995 where: short stacking energy: -46.886 Base-Backbone interact. energy: 1.124 local terms energy: -66.613210 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -12.986 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: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -133.509407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.509407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.509407 (E_RNA) where: Base-Base interactions energy: -64.937 where: short stacking energy: -62.201 Base-Backbone interact. energy: -0.250 local terms energy: -68.322074 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -8.242 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -115.837537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.837537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.837537 (E_RNA) where: Base-Base interactions energy: -54.436 where: short stacking energy: -49.639 Base-Backbone interact. energy: 1.893 local terms energy: -63.293962 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -257.579400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.579400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.579400 (E_RNA) where: Base-Base interactions energy: -156.170 where: short stacking energy: -106.167 Base-Backbone interact. energy: -1.625 local terms energy: -99.784105 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -241.460427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.460427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.460427 (E_RNA) where: Base-Base interactions energy: -140.104 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.267 local terms energy: -101.088779 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -218.480759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.480759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.480759 (E_RNA) where: Base-Base interactions energy: -119.853 where: short stacking energy: -76.054 Base-Backbone interact. energy: 0.761 local terms energy: -99.388393 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -19.553 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -217.032406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.032406 (E_RNA) where: Base-Base interactions energy: -129.320 where: short stacking energy: -90.939 Base-Backbone interact. energy: -1.151 local terms energy: -86.561478 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -203.496938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.496938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.496938 (E_RNA) where: Base-Base interactions energy: -116.040 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.055 local terms energy: -87.402254 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -15.426 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -148.602897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.602897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.602897 (E_RNA) where: Base-Base interactions energy: -71.955 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.742 local terms energy: -75.906580 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -161.816964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.816964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.816964 (E_RNA) where: Base-Base interactions energy: -80.002 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.052 local terms energy: -81.762966 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -149.180557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.180557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.180557 (E_RNA) where: Base-Base interactions energy: -80.769 where: short stacking energy: -51.052 Base-Backbone interact. energy: -0.482 local terms energy: -67.929344 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -130.204164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.204164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.204164 (E_RNA) where: Base-Base interactions energy: -56.426 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.094 local terms energy: -73.684890 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -121.376260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.376260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.376260 (E_RNA) where: Base-Base interactions energy: -48.864 where: short stacking energy: -48.864 Base-Backbone interact. energy: -0.273 local terms energy: -72.239576 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.773 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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -251.399843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.399843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.399843 (E_RNA) where: Base-Base interactions energy: -147.819 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.140 local terms energy: -103.440419 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -28.546 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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -242.229120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.229120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.229120 (E_RNA) where: Base-Base interactions energy: -136.104 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.029 local terms energy: -106.095747 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -25.965 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -204.528468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.528468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.528468 (E_RNA) where: Base-Base interactions energy: -120.573 where: short stacking energy: -83.047 Base-Backbone interact. energy: 0.736 local terms energy: -84.691468 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -223.385208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.385208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.385208 (E_RNA) where: Base-Base interactions energy: -128.123 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.128 local terms energy: -95.133620 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -199.721496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.721496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.721496 (E_RNA) where: Base-Base interactions energy: -112.063 where: short stacking energy: -78.224 Base-Backbone interact. energy: -0.032 local terms energy: -87.626284 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -174.960121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.960121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.960121 (E_RNA) where: Base-Base interactions energy: -83.727 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.569 local terms energy: -90.663968 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -15.680 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -147.314270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.314270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.314270 (E_RNA) where: Base-Base interactions energy: -74.604 where: short stacking energy: -51.364 Base-Backbone interact. energy: -0.830 local terms energy: -71.880325 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -124.047259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.047259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.047259 (E_RNA) where: Base-Base interactions energy: -50.634 where: short stacking energy: -49.135 Base-Backbone interact. energy: -0.374 local terms energy: -73.039352 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -8.715 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -129.359054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.359054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.359054 (E_RNA) where: Base-Base interactions energy: -59.382 where: short stacking energy: -52.775 Base-Backbone interact. energy: -0.940 local terms energy: -69.036728 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -9.357 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: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -122.611165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.611165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.611165 (E_RNA) where: Base-Base interactions energy: -56.622 where: short stacking energy: -56.307 Base-Backbone interact. energy: -0.281 local terms energy: -65.707827 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -2.406 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -260.038760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.038760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.038760 (E_RNA) where: Base-Base interactions energy: -161.396 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.023 local terms energy: -98.619748 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -242.570774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.570774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.570774 (E_RNA) where: Base-Base interactions energy: -145.382 where: short stacking energy: -106.472 Base-Backbone interact. energy: -0.032 local terms energy: -97.156786 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -226.450312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.450312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.450312 (E_RNA) where: Base-Base interactions energy: -132.581 where: short stacking energy: -94.549 Base-Backbone interact. energy: -0.621 local terms energy: -93.248364 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -216.588503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.588503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.588503 (E_RNA) where: Base-Base interactions energy: -130.674 where: short stacking energy: -89.389 Base-Backbone interact. energy: -0.193 local terms energy: -85.721899 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -196.189235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.189235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.189235 (E_RNA) where: Base-Base interactions energy: -115.227 where: short stacking energy: -88.316 Base-Backbone interact. energy: -0.236 local terms energy: -80.726983 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -165.135067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.135067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.135067 (E_RNA) where: Base-Base interactions energy: -89.702 where: short stacking energy: -64.827 Base-Backbone interact. energy: -0.195 local terms energy: -75.238359 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -137.158883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.158883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.158883 (E_RNA) where: Base-Base interactions energy: -71.575 where: short stacking energy: -57.814 Base-Backbone interact. energy: 0.686 local terms energy: -66.269998 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -147.822498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.822498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.822498 (E_RNA) where: Base-Base interactions energy: -71.959 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.356 local terms energy: -75.507400 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -14.030 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: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -115.928265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.928265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.928265 (E_RNA) where: Base-Base interactions energy: -58.433 where: short stacking energy: -54.647 Base-Backbone interact. energy: 1.128 local terms energy: -58.622975 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -8.817 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -9.210 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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -119.526057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.526057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.526057 (E_RNA) where: Base-Base interactions energy: -53.160 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.542 local terms energy: -65.824514 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -254.423935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.423935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.423935 (E_RNA) where: Base-Base interactions energy: -146.241 where: short stacking energy: -105.646 Base-Backbone interact. energy: -0.314 local terms energy: -107.868908 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -26.126 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -243.538664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.538664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.538664 (E_RNA) where: Base-Base interactions energy: -141.407 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.236 local terms energy: -101.895145 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -20.970 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -227.861383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.861383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.861383 (E_RNA) where: Base-Base interactions energy: -134.123 where: short stacking energy: -106.939 Base-Backbone interact. energy: -0.213 local terms energy: -93.525294 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -230.897587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.897587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.897587 (E_RNA) where: Base-Base interactions energy: -140.567 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.042 local terms energy: -90.288768 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -16.017 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -205.202528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.202528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.202528 (E_RNA) where: Base-Base interactions energy: -112.077 where: short stacking energy: -83.323 Base-Backbone interact. energy: -0.084 local terms energy: -93.041686 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -148.307172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.307172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.307172 (E_RNA) where: Base-Base interactions energy: -70.206 where: short stacking energy: -52.126 Base-Backbone interact. energy: -1.100 local terms energy: -77.000364 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -147.990294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.990294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.990294 (E_RNA) where: Base-Base interactions energy: -66.224 where: short stacking energy: -65.480 Base-Backbone interact. energy: -0.339 local terms energy: -81.428034 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -148.840554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.840554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.840554 (E_RNA) where: Base-Base interactions energy: -73.328 where: short stacking energy: -73.328 Base-Backbone interact. energy: -0.068 local terms energy: -75.443984 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -13.732 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: 226 Temperature: 1.300000 Total energy: -127.775648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.775648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.775648 (E_RNA) where: Base-Base interactions energy: -70.737 where: short stacking energy: -42.292 Base-Backbone interact. energy: -0.037 local terms energy: -57.001514 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -0.073 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: 226 Temperature: 1.350000 Total energy: -122.413196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.413196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.413196 (E_RNA) where: Base-Base interactions energy: -60.209 where: short stacking energy: -45.031 Base-Backbone interact. energy: 0.580 local terms energy: -62.784651 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -248.137891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.137891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.137891 (E_RNA) where: Base-Base interactions energy: -140.447 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.177 local terms energy: -107.513843 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -25.692 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -244.778779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.778779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.778779 (E_RNA) where: Base-Base interactions energy: -149.220 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.039 local terms energy: -95.519682 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -27.056 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -275.667488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.667488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.667488 (E_RNA) where: Base-Base interactions energy: -161.110 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.027 local terms energy: -114.530267 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -26.850 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -223.028556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.028556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.028556 (E_RNA) where: Base-Base interactions energy: -128.991 where: short stacking energy: -85.311 Base-Backbone interact. energy: -0.111 local terms energy: -93.927006 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -18.823 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -189.267594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.267594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.267594 (E_RNA) where: Base-Base interactions energy: -103.968 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.171 local terms energy: -85.128422 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -161.703471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.703471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.703471 (E_RNA) where: Base-Base interactions energy: -79.050 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.034 local terms energy: -82.618985 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -10.606 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: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -139.812955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.812955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.812955 (E_RNA) where: Base-Base interactions energy: -70.642 where: short stacking energy: -58.153 Base-Backbone interact. energy: -0.237 local terms energy: -68.934368 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -120.018679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.018679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.018679 (E_RNA) where: Base-Base interactions energy: -44.176 where: short stacking energy: -40.564 Base-Backbone interact. energy: -1.298 local terms energy: -74.544371 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -111.567230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.567230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.567230 (E_RNA) where: Base-Base interactions energy: -47.024 where: short stacking energy: -41.135 Base-Backbone interact. energy: 0.830 local terms energy: -65.373309 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -128.919894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.919894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.919894 (E_RNA) where: Base-Base interactions energy: -59.305 where: short stacking energy: -54.347 Base-Backbone interact. energy: -0.919 local terms energy: -68.694957 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -5.646 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: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -249.652989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.652989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.652989 (E_RNA) where: Base-Base interactions energy: -139.921 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.737 local terms energy: -108.995122 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -233.324061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.324061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.324061 (E_RNA) where: Base-Base interactions energy: -133.793 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.221 local terms energy: -99.310244 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -261.970143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.970143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.970143 (E_RNA) where: Base-Base interactions energy: -161.298 where: short stacking energy: -96.471 Base-Backbone interact. energy: -3.315 local terms energy: -97.357291 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -217.936548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.936548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.936548 (E_RNA) where: Base-Base interactions energy: -121.641 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.192 local terms energy: -96.103391 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -166.323106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.323106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.323106 (E_RNA) where: Base-Base interactions energy: -80.742 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.100 local terms energy: -85.480729 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -17.649 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -176.349997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.349997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.349997 (E_RNA) where: Base-Base interactions energy: -91.936 where: short stacking energy: -60.432 Base-Backbone interact. energy: -0.130 local terms energy: -84.284616 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -17.028 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -135.663270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.663270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.663270 (E_RNA) where: Base-Base interactions energy: -66.934 where: short stacking energy: -62.534 Base-Backbone interact. energy: -0.350 local terms energy: -68.379850 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -138.343726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.343726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.343726 (E_RNA) where: Base-Base interactions energy: -74.581 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.013 local terms energy: -63.749153 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -8.701 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: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -123.807027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.807027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.807027 (E_RNA) where: Base-Base interactions energy: -59.417 where: short stacking energy: -50.055 Base-Backbone interact. energy: -0.023 local terms energy: -64.366578 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -8.787 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -134.463328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.463328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.463328 (E_RNA) where: Base-Base interactions energy: -57.328 where: short stacking energy: -56.438 Base-Backbone interact. energy: 0.362 local terms energy: -77.497506 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -251.046467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.046467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.046467 (E_RNA) where: Base-Base interactions energy: -143.597 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.001 local terms energy: -107.447817 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -29.925 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -281.209655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.209655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.209655 (E_RNA) where: Base-Base interactions energy: -181.230 where: short stacking energy: -114.979 Base-Backbone interact. energy: -1.061 local terms energy: -98.918272 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -234.129405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.129405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.129405 (E_RNA) where: Base-Base interactions energy: -139.921 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.205 local terms energy: -94.003140 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -218.227669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.227669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.227669 (E_RNA) where: Base-Base interactions energy: -129.654 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.015 local terms energy: -88.558249 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -178.933622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.933622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.933622 (E_RNA) where: Base-Base interactions energy: -90.865 where: short stacking energy: -89.056 Base-Backbone interact. energy: -1.409 local terms energy: -86.658975 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -194.365792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.365792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.365792 (E_RNA) where: Base-Base interactions energy: -113.512 where: short stacking energy: -81.701 Base-Backbone interact. energy: 0.146 local terms energy: -80.999355 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -142.847950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.847950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.847950 (E_RNA) where: Base-Base interactions energy: -68.863 where: short stacking energy: -65.756 Base-Backbone interact. energy: -0.018 local terms energy: -73.966336 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -154.733057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.733057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.733057 (E_RNA) where: Base-Base interactions energy: -65.810 where: short stacking energy: -63.737 Base-Backbone interact. energy: -0.002 local terms energy: -88.921278 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -124.496486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.496486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.496486 (E_RNA) where: Base-Base interactions energy: -58.719 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.052 local terms energy: -65.725614 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -11.791 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -112.947151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.947151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.947151 (E_RNA) where: Base-Base interactions energy: -46.420 where: short stacking energy: -36.490 Base-Backbone interact. energy: -0.920 local terms energy: -65.607437 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -0.081 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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -275.900814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.900814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.900814 (E_RNA) where: Base-Base interactions energy: -172.619 where: short stacking energy: -108.226 Base-Backbone interact. energy: 0.596 local terms energy: -103.878221 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -244.708473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.708473 (E_RNA) where: Base-Base interactions energy: -143.862 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.440 local terms energy: -100.406461 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -25.868 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: 230 Temperature: 1.000000 Total energy: -234.975461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.975461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.975461 (E_RNA) where: Base-Base interactions energy: -138.691 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.568 local terms energy: -95.716125 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -240.187160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.187160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.187160 (E_RNA) where: Base-Base interactions energy: -143.279 where: short stacking energy: -88.330 Base-Backbone interact. energy: -0.253 local terms energy: -96.655652 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -213.968752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.968752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.968752 (E_RNA) where: Base-Base interactions energy: -123.538 where: short stacking energy: -76.532 Base-Backbone interact. energy: -0.808 local terms energy: -89.622444 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -168.192645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.192645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.192645 (E_RNA) where: Base-Base interactions energy: -73.670 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.003 local terms energy: -94.519329 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -17.451 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -142.564928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.564928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.564928 (E_RNA) where: Base-Base interactions energy: -62.565 where: short stacking energy: -62.565 Base-Backbone interact. energy: -0.022 local terms energy: -79.977237 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -11.283 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -136.497903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.497903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.497903 (E_RNA) where: Base-Base interactions energy: -59.445 where: short stacking energy: -54.243 Base-Backbone interact. energy: -0.320 local terms energy: -76.732473 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -126.876046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.876046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.876046 (E_RNA) where: Base-Base interactions energy: -71.256 where: short stacking energy: -41.239 Base-Backbone interact. energy: -0.445 local terms energy: -55.174290 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -113.411740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.411740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.411740 (E_RNA) where: Base-Base interactions energy: -46.985 where: short stacking energy: -41.495 Base-Backbone interact. energy: 0.256 local terms energy: -66.682905 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -276.515124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.515124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.515124 (E_RNA) where: Base-Base interactions energy: -171.569 where: short stacking energy: -108.126 Base-Backbone interact. energy: -0.097 local terms energy: -104.849472 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -27.116 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -240.701065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.701065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.701065 (E_RNA) where: Base-Base interactions energy: -138.352 where: short stacking energy: -105.547 Base-Backbone interact. energy: -0.395 local terms energy: -101.954661 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -28.935 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -227.678594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.678594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.678594 (E_RNA) where: Base-Base interactions energy: -128.187 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.019 local terms energy: -99.472431 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -246.785490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.785490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.785490 (E_RNA) where: Base-Base interactions energy: -150.308 where: short stacking energy: -91.561 Base-Backbone interact. energy: -0.180 local terms energy: -96.296979 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -216.180716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.180716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.180716 (E_RNA) where: Base-Base interactions energy: -125.929 where: short stacking energy: -84.144 Base-Backbone interact. energy: -0.390 local terms energy: -89.861299 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -16.266 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: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -165.406012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.406012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.406012 (E_RNA) where: Base-Base interactions energy: -76.740 where: short stacking energy: -66.535 Base-Backbone interact. energy: 0.173 local terms energy: -88.839049 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -16.855 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -151.354335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.354335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.354335 (E_RNA) where: Base-Base interactions energy: -82.475 where: short stacking energy: -59.980 Base-Backbone interact. energy: 0.624 local terms energy: -69.504157 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -131.988159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.988159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.988159 (E_RNA) where: Base-Base interactions energy: -58.915 where: short stacking energy: -43.586 Base-Backbone interact. energy: -0.346 local terms energy: -72.727305 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -8.115 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -128.491501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.491501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.491501 (E_RNA) where: Base-Base interactions energy: -54.391 where: short stacking energy: -46.381 Base-Backbone interact. energy: -0.461 local terms energy: -73.639328 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -9.544 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -113.447590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.447590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.447590 (E_RNA) where: Base-Base interactions energy: -51.535 where: short stacking energy: -51.535 Base-Backbone interact. energy: -0.222 local terms energy: -61.690373 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -9.622 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -272.516021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.516021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.516021 (E_RNA) where: Base-Base interactions energy: -155.092 where: short stacking energy: -120.150 Base-Backbone interact. energy: -1.302 local terms energy: -116.121930 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -29.766 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: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -269.113927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.113927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.113927 (E_RNA) where: Base-Base interactions energy: -170.754 where: short stacking energy: -107.871 Base-Backbone interact. energy: -0.052 local terms energy: -98.307544 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -247.045566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.045566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.045566 (E_RNA) where: Base-Base interactions energy: -140.635 where: short stacking energy: -104.792 Base-Backbone interact. energy: -3.223 local terms energy: -103.188457 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -220.116742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.116742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.116742 (E_RNA) where: Base-Base interactions energy: -125.905 where: short stacking energy: -100.193 Base-Backbone interact. energy: -0.143 local terms energy: -94.068826 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -21.773 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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -160.842556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.842556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.842556 (E_RNA) where: Base-Base interactions energy: -81.902 where: short stacking energy: -70.064 Base-Backbone interact. energy: -0.251 local terms energy: -78.689499 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -188.811128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.811128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.811128 (E_RNA) where: Base-Base interactions energy: -111.262 where: short stacking energy: -77.894 Base-Backbone interact. energy: 0.108 local terms energy: -77.656879 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -121.645761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.645761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.645761 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -46.009 Base-Backbone interact. energy: -0.306 local terms energy: -67.884131 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -125.863943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.863943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.863943 (E_RNA) where: Base-Base interactions energy: -51.336 where: short stacking energy: -39.316 Base-Backbone interact. energy: -0.792 local terms energy: -73.735954 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -119.428521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.428521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.428521 (E_RNA) where: Base-Base interactions energy: -48.299 where: short stacking energy: -48.299 Base-Backbone interact. energy: -0.064 local terms energy: -71.065885 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -119.994890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.994890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.994890 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -49.070 Base-Backbone interact. energy: -0.105 local terms energy: -70.820051 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -257.691258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.691258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.691258 (E_RNA) where: Base-Base interactions energy: -145.661 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.470 local terms energy: -111.559844 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -269.433850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.433850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.433850 (E_RNA) where: Base-Base interactions energy: -162.763 where: short stacking energy: -104.665 Base-Backbone interact. energy: -0.310 local terms energy: -106.361077 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -206.311089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.311089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.311089 (E_RNA) where: Base-Base interactions energy: -119.997 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.205 local terms energy: -86.108900 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -222.738212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.738212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.738212 (E_RNA) where: Base-Base interactions energy: -121.412 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.155 local terms energy: -101.170886 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -21.805 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: 233 Temperature: 1.100000 Total energy: -172.484216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.484216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.484216 (E_RNA) where: Base-Base interactions energy: -81.212 where: short stacking energy: -81.212 Base-Backbone interact. energy: -0.169 local terms energy: -91.103566 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -202.272902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.272902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.272902 (E_RNA) where: Base-Base interactions energy: -113.965 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.050 local terms energy: -88.257410 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -165.765141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.765141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.765141 (E_RNA) where: Base-Base interactions energy: -78.293 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.542 local terms energy: -86.930986 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -132.021140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.021140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021140 (E_RNA) where: Base-Base interactions energy: -58.038 where: short stacking energy: -58.038 Base-Backbone interact. energy: 0.414 local terms energy: -74.397548 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -119.615484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.615484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.615484 (E_RNA) where: Base-Base interactions energy: -50.535 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.696 local terms energy: -68.384213 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.740 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -121.826035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.826035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.826035 (E_RNA) where: Base-Base interactions energy: -47.334 where: short stacking energy: -39.347 Base-Backbone interact. energy: -0.128 local terms energy: -74.363963 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -283.847205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.847205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.847205 (E_RNA) where: Base-Base interactions energy: -172.233 where: short stacking energy: -103.765 Base-Backbone interact. energy: -0.150 local terms energy: -111.463528 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -251.103089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.103089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.103089 (E_RNA) where: Base-Base interactions energy: -156.868 where: short stacking energy: -117.551 Base-Backbone interact. energy: -0.588 local terms energy: -93.647297 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -205.930587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.930587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.930587 (E_RNA) where: Base-Base interactions energy: -104.155 where: short stacking energy: -76.616 Base-Backbone interact. energy: -0.491 local terms energy: -101.285231 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -14.311 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -236.160315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.160315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.160315 (E_RNA) where: Base-Base interactions energy: -134.188 where: short stacking energy: -98.052 Base-Backbone interact. energy: 0.048 local terms energy: -102.020325 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -211.818705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.818705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.818705 (E_RNA) where: Base-Base interactions energy: -118.178 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.096 local terms energy: -93.543771 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -175.484929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.484929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.484929 (E_RNA) where: Base-Base interactions energy: -87.900 where: short stacking energy: -86.887 Base-Backbone interact. energy: -0.043 local terms energy: -87.541974 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -138.620765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.620765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.620765 (E_RNA) where: Base-Base interactions energy: -60.994 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.011 local terms energy: -77.615505 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -11.146 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -136.619746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.619746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.619746 (E_RNA) where: Base-Base interactions energy: -65.428 where: short stacking energy: -64.699 Base-Backbone interact. energy: 0.342 local terms energy: -71.533514 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -6.856 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -135.909734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.909734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.909734 (E_RNA) where: Base-Base interactions energy: -61.884 where: short stacking energy: -61.884 Base-Backbone interact. energy: -0.273 local terms energy: -73.752899 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -125.398194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398194 (E_RNA) where: Base-Base interactions energy: -65.448 where: short stacking energy: -52.188 Base-Backbone interact. energy: 1.138 local terms energy: -61.087980 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -6.111 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: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -291.510947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.510947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.510947 (E_RNA) where: Base-Base interactions energy: -181.118 where: short stacking energy: -118.964 Base-Backbone interact. energy: -0.682 local terms energy: -109.711306 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -27.258 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -244.360897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.360897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.360897 (E_RNA) where: Base-Base interactions energy: -142.831 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.200 local terms energy: -101.330405 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -216.259717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.259717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.259717 (E_RNA) where: Base-Base interactions energy: -115.956 where: short stacking energy: -83.807 Base-Backbone interact. energy: -0.010 local terms energy: -100.293464 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -223.597005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.597005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.597005 (E_RNA) where: Base-Base interactions energy: -133.433 where: short stacking energy: -90.231 Base-Backbone interact. energy: -0.736 local terms energy: -89.427718 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -13.849 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -204.868515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.868515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.868515 (E_RNA) where: Base-Base interactions energy: -108.468 where: short stacking energy: -73.080 Base-Backbone interact. energy: -0.162 local terms energy: -96.238861 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -160.287583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.287583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.287583 (E_RNA) where: Base-Base interactions energy: -79.655 where: short stacking energy: -72.784 Base-Backbone interact. energy: -1.071 local terms energy: -79.561403 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -133.206059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.206059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.206059 (E_RNA) where: Base-Base interactions energy: -56.401 where: short stacking energy: -56.401 Base-Backbone interact. energy: -0.347 local terms energy: -76.458486 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -15.487 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -120.662262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.662262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.662262 (E_RNA) where: Base-Base interactions energy: -53.619 where: short stacking energy: -53.619 Base-Backbone interact. energy: 0.402 local terms energy: -67.445279 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -127.883179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.883179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.883179 (E_RNA) where: Base-Base interactions energy: -52.800 where: short stacking energy: -51.503 Base-Backbone interact. energy: -0.308 local terms energy: -74.774898 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -125.834036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.834036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.834036 (E_RNA) where: Base-Base interactions energy: -58.689 where: short stacking energy: -45.847 Base-Backbone interact. energy: -0.516 local terms energy: -66.629704 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: 1.138 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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -297.158268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.158268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.158268 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.010 local terms energy: -110.889488 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -30.799 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -248.954659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.954659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.954659 (E_RNA) where: Base-Base interactions energy: -145.550 where: short stacking energy: -100.942 Base-Backbone interact. energy: -0.009 local terms energy: -103.395479 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -234.924876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.924876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.924876 (E_RNA) where: Base-Base interactions energy: -133.805 where: short stacking energy: -102.245 Base-Backbone interact. energy: 0.771 local terms energy: -101.891769 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -20.953 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -208.813847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.813847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.813847 (E_RNA) where: Base-Base interactions energy: -113.930 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.039 local terms energy: -94.845307 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -194.368797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.368797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.368797 (E_RNA) where: Base-Base interactions energy: -114.654 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.013 local terms energy: -79.701204 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -152.665964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.665964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.665964 (E_RNA) where: Base-Base interactions energy: -72.147 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.129 local terms energy: -80.389958 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -160.544177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.544177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.544177 (E_RNA) where: Base-Base interactions energy: -81.925 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.051 local terms energy: -78.567972 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -122.713052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.713052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.713052 (E_RNA) where: Base-Base interactions energy: -54.858 where: short stacking energy: -53.311 Base-Backbone interact. energy: -0.009 local terms energy: -67.845306 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -118.714560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.714560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.714560 (E_RNA) where: Base-Base interactions energy: -41.236 where: short stacking energy: -39.238 Base-Backbone interact. energy: -0.151 local terms energy: -77.327236 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -7.816 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -124.455253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.455253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.455253 (E_RNA) where: Base-Base interactions energy: -50.520 where: short stacking energy: -49.043 Base-Backbone interact. energy: -0.583 local terms energy: -73.351981 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -9.444 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: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -295.005678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.005678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.005678 (E_RNA) where: Base-Base interactions energy: -183.332 where: short stacking energy: -116.305 Base-Backbone interact. energy: -0.039 local terms energy: -111.634538 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -30.583 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -231.031056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.031056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.031056 (E_RNA) where: Base-Base interactions energy: -136.656 where: short stacking energy: -87.144 Base-Backbone interact. energy: -0.839 local terms energy: -93.535601 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -221.588383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.588383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.588383 (E_RNA) where: Base-Base interactions energy: -125.738 where: short stacking energy: -81.008 Base-Backbone interact. energy: -0.092 local terms energy: -95.757939 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -13.626 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -157.200173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.200173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.200173 (E_RNA) where: Base-Base interactions energy: -78.553 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.086 local terms energy: -78.561611 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -220.390656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.390656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.390656 (E_RNA) where: Base-Base interactions energy: -133.893 where: short stacking energy: -84.325 Base-Backbone interact. energy: -0.213 local terms energy: -86.284797 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -154.020936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.020936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.020936 (E_RNA) where: Base-Base interactions energy: -68.708 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.298 local terms energy: -85.014698 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -11.280 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: 237 Temperature: 1.200000 Total energy: -143.237076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.237076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.237076 (E_RNA) where: Base-Base interactions energy: -66.375 where: short stacking energy: -65.861 Base-Backbone interact. energy: -1.580 local terms energy: -75.282514 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -10.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -132.523118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.523118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.523118 (E_RNA) where: Base-Base interactions energy: -59.340 where: short stacking energy: -46.548 Base-Backbone interact. energy: -0.127 local terms energy: -73.055748 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -8.432 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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -126.734094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.734094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.734094 (E_RNA) where: Base-Base interactions energy: -47.995 where: short stacking energy: -46.574 Base-Backbone interact. energy: 0.665 local terms energy: -79.403722 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -120.489693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.489693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.489693 (E_RNA) where: Base-Base interactions energy: -57.542 where: short stacking energy: -53.453 Base-Backbone interact. energy: 0.523 local terms energy: -63.470485 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -12.946 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: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -292.184302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.184302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.184302 (E_RNA) where: Base-Base interactions energy: -183.534 where: short stacking energy: -123.193 Base-Backbone interact. energy: -0.580 local terms energy: -108.070991 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -240.436598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.436598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.436598 (E_RNA) where: Base-Base interactions energy: -139.141 where: short stacking energy: -93.631 Base-Backbone interact. energy: -0.053 local terms energy: -101.242860 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -16.593 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -219.715590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.715590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.715590 (E_RNA) where: Base-Base interactions energy: -134.012 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.176 local terms energy: -85.526699 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -185.757713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.757713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.757713 (E_RNA) where: Base-Base interactions energy: -90.040 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.084 local terms energy: -95.633615 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -212.995736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.995736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.995736 (E_RNA) where: Base-Base interactions energy: -126.775 where: short stacking energy: -92.427 Base-Backbone interact. energy: 0.351 local terms energy: -86.571079 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -167.803475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.803475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.803475 (E_RNA) where: Base-Base interactions energy: -79.248 where: short stacking energy: -78.782 Base-Backbone interact. energy: -0.012 local terms energy: -88.543890 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -15.966 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -153.517174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.517174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.517174 (E_RNA) where: Base-Base interactions energy: -73.549 where: short stacking energy: -69.485 Base-Backbone interact. energy: -0.697 local terms energy: -79.271164 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -132.641208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.641208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.641208 (E_RNA) where: Base-Base interactions energy: -66.678 where: short stacking energy: -59.992 Base-Backbone interact. energy: -0.619 local terms energy: -65.344866 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -116.634647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.634647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.634647 (E_RNA) where: Base-Base interactions energy: -48.674 where: short stacking energy: -47.793 Base-Backbone interact. energy: 0.331 local terms energy: -68.291501 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -17.391 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -105.625139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.625139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.625139 (E_RNA) where: Base-Base interactions energy: -50.289 where: short stacking energy: -45.257 Base-Backbone interact. energy: -0.156 local terms energy: -55.179975 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -8.326 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: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -304.709920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.709920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.709920 (E_RNA) where: Base-Base interactions energy: -196.686 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.004 local terms energy: -108.019908 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -30.234 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -249.156093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.156093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.156093 (E_RNA) where: Base-Base interactions energy: -145.539 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.014 local terms energy: -103.602939 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -216.412263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.412263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.412263 (E_RNA) where: Base-Base interactions energy: -128.152 where: short stacking energy: -83.678 Base-Backbone interact. energy: -1.298 local terms energy: -86.962190 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -12.831 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: 239 Temperature: 1.050000 Total energy: -228.976421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.976421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.976421 (E_RNA) where: Base-Base interactions energy: -138.598 where: short stacking energy: -106.109 Base-Backbone interact. energy: 1.145 local terms energy: -91.523392 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -21.833 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: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -177.897974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.897974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.897974 (E_RNA) where: Base-Base interactions energy: -92.842 where: short stacking energy: -84.740 Base-Backbone interact. energy: -0.178 local terms energy: -84.878252 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -166.072821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.072821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.072821 (E_RNA) where: Base-Base interactions energy: -83.903 where: short stacking energy: -71.284 Base-Backbone interact. energy: -0.034 local terms energy: -82.135389 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -142.462765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.462765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.462765 (E_RNA) where: Base-Base interactions energy: -62.855 where: short stacking energy: -55.863 Base-Backbone interact. energy: -0.174 local terms energy: -79.433653 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -136.997513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.997513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.997513 (E_RNA) where: Base-Base interactions energy: -64.195 where: short stacking energy: -62.709 Base-Backbone interact. energy: -0.571 local terms energy: -72.231049 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -129.310908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.310908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.310908 (E_RNA) where: Base-Base interactions energy: -62.272 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.097 local terms energy: -66.942181 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -12.930 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -108.492069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.492069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.492069 (E_RNA) where: Base-Base interactions energy: -45.488 where: short stacking energy: -45.488 Base-Backbone interact. energy: -0.557 local terms energy: -62.446875 where: bonds (distance) C4'-P energy: -9.177 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -294.234929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.234929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.234929 (E_RNA) where: Base-Base interactions energy: -176.952 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.011 local terms energy: -117.272559 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -32.986 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -272.022108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.022108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.022108 (E_RNA) where: Base-Base interactions energy: -168.602 where: short stacking energy: -117.210 Base-Backbone interact. energy: -0.745 local terms energy: -102.674917 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -28.112 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -227.038822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.038822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.038822 (E_RNA) where: Base-Base interactions energy: -137.259 where: short stacking energy: -97.138 Base-Backbone interact. energy: -1.231 local terms energy: -88.549467 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -213.085662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.085662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.085662 (E_RNA) where: Base-Base interactions energy: -119.536 where: short stacking energy: -76.909 Base-Backbone interact. energy: -0.332 local terms energy: -93.216919 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -14.926 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: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -174.702102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.702102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.702102 (E_RNA) where: Base-Base interactions energy: -95.216 where: short stacking energy: -72.828 Base-Backbone interact. energy: -0.090 local terms energy: -79.396282 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -173.014138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.014138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.014138 (E_RNA) where: Base-Base interactions energy: -100.068 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.976 local terms energy: -71.970708 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -6.074 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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -141.215569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.215569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.215569 (E_RNA) where: Base-Base interactions energy: -56.332 where: short stacking energy: -54.735 Base-Backbone interact. energy: -0.176 local terms energy: -84.707666 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -8.617 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: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -120.371415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.371415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.371415 (E_RNA) where: Base-Base interactions energy: -55.950 where: short stacking energy: -51.868 Base-Backbone interact. energy: -0.670 local terms energy: -63.751568 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -112.220057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.220057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.220057 (E_RNA) where: Base-Base interactions energy: -37.820 where: short stacking energy: -35.887 Base-Backbone interact. energy: -0.458 local terms energy: -73.941129 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -112.635732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635732 (E_RNA) where: Base-Base interactions energy: -37.519 where: short stacking energy: -33.924 Base-Backbone interact. energy: -1.457 local terms energy: -73.659396 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -280.786581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.786581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.786581 (E_RNA) where: Base-Base interactions energy: -179.347 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.006 local terms energy: -101.432751 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -262.847547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.847547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.847547 (E_RNA) where: Base-Base interactions energy: -162.568 where: short stacking energy: -119.654 Base-Backbone interact. energy: -0.107 local terms energy: -100.172610 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -247.743749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.743749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.743749 (E_RNA) where: Base-Base interactions energy: -148.058 where: short stacking energy: -100.676 Base-Backbone interact. energy: -0.131 local terms energy: -99.554554 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -216.628526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.628526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.628526 (E_RNA) where: Base-Base interactions energy: -119.706 where: short stacking energy: -89.500 Base-Backbone interact. energy: -2.258 local terms energy: -94.664160 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -152.286713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.286713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.286713 (E_RNA) where: Base-Base interactions energy: -69.312 where: short stacking energy: -69.312 Base-Backbone interact. energy: 0.449 local terms energy: -83.423593 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -0.348 tors. eta vs tors. theta energy: -19.110 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -156.188952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.188952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.188952 (E_RNA) where: Base-Base interactions energy: -63.607 where: short stacking energy: -63.304 Base-Backbone interact. energy: -0.002 local terms energy: -92.579550 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -14.389 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -140.075399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.075399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.075399 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -67.091 Base-Backbone interact. energy: 0.478 local terms energy: -72.172347 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -124.580856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.580856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.580856 (E_RNA) where: Base-Base interactions energy: -55.264 where: short stacking energy: -49.095 Base-Backbone interact. energy: 0.041 local terms energy: -69.357203 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: 0.181 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -113.001128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.001128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.001128 (E_RNA) where: Base-Base interactions energy: -41.412 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.014 local terms energy: -71.575046 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -121.435563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.435563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.435563 (E_RNA) where: Base-Base interactions energy: -54.810 where: short stacking energy: -50.056 Base-Backbone interact. energy: -0.550 local terms energy: -66.075899 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -283.258703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.258703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.258703 (E_RNA) where: Base-Base interactions energy: -173.718 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.528 local terms energy: -109.013123 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -284.669853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.669853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.669853 (E_RNA) where: Base-Base interactions energy: -184.900 where: short stacking energy: -110.250 Base-Backbone interact. energy: -1.145 local terms energy: -98.625424 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -14.027 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: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -259.735611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.735611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.735611 (E_RNA) where: Base-Base interactions energy: -153.162 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.213 local terms energy: -106.361162 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -220.341023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.341023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.341023 (E_RNA) where: Base-Base interactions energy: -133.329 where: short stacking energy: -88.420 Base-Backbone interact. energy: -0.169 local terms energy: -86.842378 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -164.212137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.212137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.212137 (E_RNA) where: Base-Base interactions energy: -79.835 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.023 local terms energy: -84.354161 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -159.480766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.480766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.480766 (E_RNA) where: Base-Base interactions energy: -77.941 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.353 local terms energy: -81.187070 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -127.512871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.512871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.512871 (E_RNA) where: Base-Base interactions energy: -56.324 where: short stacking energy: -53.627 Base-Backbone interact. energy: -0.229 local terms energy: -70.959303 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -9.417 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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -125.519019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.519019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.519019 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -50.333 Base-Backbone interact. energy: -1.115 local terms energy: -69.773687 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -118.678569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.678569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.678569 (E_RNA) where: Base-Base interactions energy: -55.750 where: short stacking energy: -55.750 Base-Backbone interact. energy: -0.124 local terms energy: -62.804257 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -119.544545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.544545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.544545 (E_RNA) where: Base-Base interactions energy: -54.791 where: short stacking energy: -50.305 Base-Backbone interact. energy: -0.207 local terms energy: -64.546758 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -5.409 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: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -275.473169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.473169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.473169 (E_RNA) where: Base-Base interactions energy: -176.772 where: short stacking energy: -98.949 Base-Backbone interact. energy: -1.814 local terms energy: -96.887263 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -24.209 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -267.406665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.406665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.406665 (E_RNA) where: Base-Base interactions energy: -161.926 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.687 local terms energy: -104.794586 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -236.569653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.569653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.569653 (E_RNA) where: Base-Base interactions energy: -147.059 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.170 local terms energy: -89.340452 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -21.518 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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -217.306540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.306540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.306540 (E_RNA) where: Base-Base interactions energy: -128.671 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.020 local terms energy: -88.615401 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -168.049504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.049504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.049504 (E_RNA) where: Base-Base interactions energy: -80.361 where: short stacking energy: -73.386 Base-Backbone interact. energy: -0.329 local terms energy: -87.360044 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -159.278749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.278749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.278749 (E_RNA) where: Base-Base interactions energy: -86.111 where: short stacking energy: -73.296 Base-Backbone interact. energy: -0.262 local terms energy: -72.905912 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -143.344319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.344319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.344319 (E_RNA) where: Base-Base interactions energy: -63.068 where: short stacking energy: -62.349 Base-Backbone interact. energy: -0.077 local terms energy: -80.199945 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -117.345209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.345209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.345209 (E_RNA) where: Base-Base interactions energy: -50.553 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.514 local terms energy: -66.278988 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -1.182 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -149.388737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.388737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.388737 (E_RNA) where: Base-Base interactions energy: -74.032 where: short stacking energy: -72.859 Base-Backbone interact. energy: -0.590 local terms energy: -74.767081 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -108.340380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.340380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.340380 (E_RNA) where: Base-Base interactions energy: -57.071 where: short stacking energy: -55.604 Base-Backbone interact. energy: -0.225 local terms energy: -51.044392 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -5.218 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -279.178292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.178292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.178292 (E_RNA) where: Base-Base interactions energy: -172.054 where: short stacking energy: -106.662 Base-Backbone interact. energy: -0.028 local terms energy: -107.097210 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -274.058296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.058296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.058296 (E_RNA) where: Base-Base interactions energy: -163.173 where: short stacking energy: -108.119 Base-Backbone interact. energy: -1.206 local terms energy: -109.679003 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -25.262 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -246.800673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.800673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.800673 (E_RNA) where: Base-Base interactions energy: -143.894 where: short stacking energy: -88.578 Base-Backbone interact. energy: -1.265 local terms energy: -101.641584 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -20.806 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -218.517468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.517468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.517468 (E_RNA) where: Base-Base interactions energy: -127.870 where: short stacking energy: -94.672 Base-Backbone interact. energy: -0.967 local terms energy: -89.680351 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -22.931 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -171.430593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.430593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.430593 (E_RNA) where: Base-Base interactions energy: -87.296 where: short stacking energy: -73.998 Base-Backbone interact. energy: -0.368 local terms energy: -83.766609 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -144.976887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.976887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.976887 (E_RNA) where: Base-Base interactions energy: -67.544 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.104 local terms energy: -77.328051 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -157.649426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.649426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.649426 (E_RNA) where: Base-Base interactions energy: -81.150 where: short stacking energy: -64.558 Base-Backbone interact. energy: -0.458 local terms energy: -76.041512 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -11.289 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -130.120244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.120244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.120244 (E_RNA) where: Base-Base interactions energy: -52.872 where: short stacking energy: -52.117 Base-Backbone interact. energy: 0.538 local terms energy: -77.786030 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -123.834858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.834858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.834858 (E_RNA) where: Base-Base interactions energy: -54.725 where: short stacking energy: -53.648 Base-Backbone interact. energy: 1.654 local terms energy: -70.763099 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -6.463 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -112.635262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635262 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -38.344 Base-Backbone interact. energy: 2.205 local terms energy: -68.277110 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -282.399560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.399560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.399560 (E_RNA) where: Base-Base interactions energy: -176.093 where: short stacking energy: -110.143 Base-Backbone interact. energy: 0.022 local terms energy: -106.329038 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -262.872820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.872820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.872820 (E_RNA) where: Base-Base interactions energy: -172.107 where: short stacking energy: -109.794 Base-Backbone interact. energy: -1.830 local terms energy: -88.935647 where: bonds (distance) C4'-P energy: -8.182 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -28.600 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -251.815073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.815073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.815073 (E_RNA) where: Base-Base interactions energy: -155.876 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.149 local terms energy: -95.790193 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -20.631 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -229.533486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.533486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.533486 (E_RNA) where: Base-Base interactions energy: -146.578 where: short stacking energy: -89.500 Base-Backbone interact. energy: -0.078 local terms energy: -82.877306 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -16.642 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -153.637063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.637063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.637063 (E_RNA) where: Base-Base interactions energy: -78.965 where: short stacking energy: -66.626 Base-Backbone interact. energy: -0.407 local terms energy: -74.264966 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -11.299 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -156.455001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.455001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.455001 (E_RNA) where: Base-Base interactions energy: -72.413 where: short stacking energy: -72.150 Base-Backbone interact. energy: -0.325 local terms energy: -83.717133 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -15.321 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -163.725160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.725160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.725160 (E_RNA) where: Base-Base interactions energy: -78.624 where: short stacking energy: -75.496 Base-Backbone interact. energy: -0.170 local terms energy: -84.931013 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -15.337 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: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -143.344674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.344674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.344674 (E_RNA) where: Base-Base interactions energy: -66.104 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.795 local terms energy: -76.446103 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -126.596864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.596864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.596864 (E_RNA) where: Base-Base interactions energy: -56.795 where: short stacking energy: -54.591 Base-Backbone interact. energy: -1.242 local terms energy: -68.559613 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -121.731194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.731194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.731194 (E_RNA) where: Base-Base interactions energy: -48.495 where: short stacking energy: -44.610 Base-Backbone interact. energy: -0.558 local terms energy: -72.679049 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -5.191 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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -267.842706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.842706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.842706 (E_RNA) where: Base-Base interactions energy: -160.925 where: short stacking energy: -94.219 Base-Backbone interact. energy: -0.160 local terms energy: -106.757772 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -20.743 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -273.514983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.514983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.514983 (E_RNA) where: Base-Base interactions energy: -172.166 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.249 local terms energy: -101.099406 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -215.887764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.887764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.887764 (E_RNA) where: Base-Base interactions energy: -125.239 where: short stacking energy: -74.964 Base-Backbone interact. energy: -0.243 local terms energy: -90.405337 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -16.236 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -240.696673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.696673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.696673 (E_RNA) where: Base-Base interactions energy: -146.444 where: short stacking energy: -81.867 Base-Backbone interact. energy: 0.501 local terms energy: -94.753570 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -17.581 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -185.884279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.884279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.884279 (E_RNA) where: Base-Base interactions energy: -106.741 where: short stacking energy: -90.595 Base-Backbone interact. energy: -0.223 local terms energy: -78.920652 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -177.354467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.354467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.354467 (E_RNA) where: Base-Base interactions energy: -96.406 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.650 local terms energy: -80.298562 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -9.570 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -140.623675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.623675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.623675 (E_RNA) where: Base-Base interactions energy: -70.978 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.774 local terms energy: -68.872128 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -140.257555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.257555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.257555 (E_RNA) where: Base-Base interactions energy: -63.430 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.850 local terms energy: -75.977404 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -123.145927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.145927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.145927 (E_RNA) where: Base-Base interactions energy: -49.179 where: short stacking energy: -45.493 Base-Backbone interact. energy: -0.458 local terms energy: -73.508334 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -117.560514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.560514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.560514 (E_RNA) where: Base-Base interactions energy: -46.876 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.192 local terms energy: -70.492230 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -10.495 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: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -272.451652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.451652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.451652 (E_RNA) where: Base-Base interactions energy: -160.104 where: short stacking energy: -100.489 Base-Backbone interact. energy: 0.434 local terms energy: -112.781704 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.636 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -242.591396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.591396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.591396 (E_RNA) where: Base-Base interactions energy: -147.601 where: short stacking energy: -98.982 Base-Backbone interact. energy: 0.285 local terms energy: -95.275108 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -238.706071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.706071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.706071 (E_RNA) where: Base-Base interactions energy: -150.396 where: short stacking energy: -102.833 Base-Backbone interact. energy: -0.064 local terms energy: -88.246679 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -3.978 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -228.148076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.148076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.148076 (E_RNA) where: Base-Base interactions energy: -132.766 where: short stacking energy: -87.891 Base-Backbone interact. energy: -0.578 local terms energy: -94.804550 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -190.035047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.035047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.035047 (E_RNA) where: Base-Base interactions energy: -102.737 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.002 local terms energy: -87.296064 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -158.444984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.444984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.444984 (E_RNA) where: Base-Base interactions energy: -84.130 where: short stacking energy: -66.375 Base-Backbone interact. energy: -0.161 local terms energy: -74.154226 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -7.586 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -178.225455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.225455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.225455 (E_RNA) where: Base-Base interactions energy: -91.351 where: short stacking energy: -62.707 Base-Backbone interact. energy: -0.246 local terms energy: -86.628180 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -7.601 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: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -117.847131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.847131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.847131 (E_RNA) where: Base-Base interactions energy: -61.943 where: short stacking energy: -59.040 Base-Backbone interact. energy: 0.247 local terms energy: -56.151115 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -118.773979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.773979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.773979 (E_RNA) where: Base-Base interactions energy: -51.222 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.644 local terms energy: -66.908714 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -119.104207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.104207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.104207 (E_RNA) where: Base-Base interactions energy: -54.881 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.390 local terms energy: -63.833753 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -3.435 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: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -268.290961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.290961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.290961 (E_RNA) where: Base-Base interactions energy: -163.350 where: short stacking energy: -106.279 Base-Backbone interact. energy: -1.343 local terms energy: -103.597598 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -257.905307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.905307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.905307 (E_RNA) where: Base-Base interactions energy: -160.707 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.014 local terms energy: -97.183988 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -219.536153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.536153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.536153 (E_RNA) where: Base-Base interactions energy: -130.721 where: short stacking energy: -90.595 Base-Backbone interact. energy: -0.301 local terms energy: -88.514661 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -21.770 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -252.202775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.202775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.202775 (E_RNA) where: Base-Base interactions energy: -161.873 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.131 local terms energy: -90.199320 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -21.910 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -170.302916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.302916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.302916 (E_RNA) where: Base-Base interactions energy: -88.878 where: short stacking energy: -65.759 Base-Backbone interact. energy: -0.153 local terms energy: -81.272372 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -141.974950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.974950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.974950 (E_RNA) where: Base-Base interactions energy: -61.833 where: short stacking energy: -57.806 Base-Backbone interact. energy: -0.119 local terms energy: -80.022384 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -185.695022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.695022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.695022 (E_RNA) where: Base-Base interactions energy: -98.555 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.041 local terms energy: -87.098642 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -122.106592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.106592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.106592 (E_RNA) where: Base-Base interactions energy: -53.298 where: short stacking energy: -53.298 Base-Backbone interact. energy: -0.173 local terms energy: -68.635793 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -112.976216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.976216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.976216 (E_RNA) where: Base-Base interactions energy: -48.794 where: short stacking energy: -47.031 Base-Backbone interact. energy: -0.105 local terms energy: -64.077074 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -133.622410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.622410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.622410 (E_RNA) where: Base-Base interactions energy: -53.860 where: short stacking energy: -53.860 Base-Backbone interact. energy: -0.535 local terms energy: -79.227622 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -267.719838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.719838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.719838 (E_RNA) where: Base-Base interactions energy: -159.529 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.075 local terms energy: -108.115485 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -25.549 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -239.357005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.357005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.357005 (E_RNA) where: Base-Base interactions energy: -145.855 where: short stacking energy: -107.881 Base-Backbone interact. energy: 1.244 local terms energy: -94.745755 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -239.837902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.837902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.837902 (E_RNA) where: Base-Base interactions energy: -147.874 where: short stacking energy: -99.318 Base-Backbone interact. energy: -0.008 local terms energy: -91.956075 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -255.530980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.530980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.530980 (E_RNA) where: Base-Base interactions energy: -158.473 where: short stacking energy: -101.910 Base-Backbone interact. energy: -0.034 local terms energy: -97.024485 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -20.828 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -184.631602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.631602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.631602 (E_RNA) where: Base-Base interactions energy: -96.284 where: short stacking energy: -77.810 Base-Backbone interact. energy: -1.353 local terms energy: -86.994640 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -180.064065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.064065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.064065 (E_RNA) where: Base-Base interactions energy: -108.917 where: short stacking energy: -67.944 Base-Backbone interact. energy: -0.122 local terms energy: -71.025577 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -1.682 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -141.168661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.168661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.168661 (E_RNA) where: Base-Base interactions energy: -57.019 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.139 local terms energy: -84.010643 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -142.923438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.923438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.923438 (E_RNA) where: Base-Base interactions energy: -60.641 where: short stacking energy: -56.017 Base-Backbone interact. energy: -0.054 local terms energy: -82.228810 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -16.386 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: 249 Temperature: 1.300000 Total energy: -171.393153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.393153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.393153 (E_RNA) where: Base-Base interactions energy: -96.439 where: short stacking energy: -70.981 Base-Backbone interact. energy: 0.781 local terms energy: -75.736003 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -11.576 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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -118.895655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.895655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.895655 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.279 local terms energy: -72.727593 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -246.776347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.776347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.776347 (E_RNA) where: Base-Base interactions energy: -142.083 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.590 local terms energy: -104.103676 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -250.533078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.533078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.533078 (E_RNA) where: Base-Base interactions energy: -147.537 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.020 local terms energy: -102.976479 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -265.123143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.123143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.123143 (E_RNA) where: Base-Base interactions energy: -169.340 where: short stacking energy: -96.808 Base-Backbone interact. energy: -0.200 local terms energy: -95.583349 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -25.876 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -223.502882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.502882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.502882 (E_RNA) where: Base-Base interactions energy: -127.383 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.038 local terms energy: -96.081833 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -197.608060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.608060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.608060 (E_RNA) where: Base-Base interactions energy: -109.208 where: short stacking energy: -80.743 Base-Backbone interact. energy: -0.577 local terms energy: -87.823583 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -187.782731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.782731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.782731 (E_RNA) where: Base-Base interactions energy: -107.178 where: short stacking energy: -81.276 Base-Backbone interact. energy: -0.568 local terms energy: -80.036733 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -152.189488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.189488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.189488 (E_RNA) where: Base-Base interactions energy: -64.726 where: short stacking energy: -64.726 Base-Backbone interact. energy: 0.372 local terms energy: -87.835072 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -127.988656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.988656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.988656 (E_RNA) where: Base-Base interactions energy: -61.639 where: short stacking energy: -49.061 Base-Backbone interact. energy: -0.183 local terms energy: -66.167139 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -124.270122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.270122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.270122 (E_RNA) where: Base-Base interactions energy: -60.438 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.160 local terms energy: -63.671945 where: bonds (distance) C4'-P energy: -10.168 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -2.807 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -149.976268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.976268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.976268 (E_RNA) where: Base-Base interactions energy: -85.252 where: short stacking energy: -52.173 Base-Backbone interact. energy: -0.504 local terms energy: -64.220578 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -255.678646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.678646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.678646 (E_RNA) where: Base-Base interactions energy: -154.839 where: short stacking energy: -115.595 Base-Backbone interact. energy: -0.341 local terms energy: -100.498616 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -266.358005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.358005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.358005 (E_RNA) where: Base-Base interactions energy: -165.224 where: short stacking energy: -104.754 Base-Backbone interact. energy: -0.970 local terms energy: -100.163539 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -25.311 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: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -252.357344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.357344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.357344 (E_RNA) where: Base-Base interactions energy: -153.703 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.224 local terms energy: -98.429999 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -210.420195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.420195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.420195 (E_RNA) where: Base-Base interactions energy: -117.864 where: short stacking energy: -93.896 Base-Backbone interact. energy: 0.084 local terms energy: -92.641106 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -195.464365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.464365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.464365 (E_RNA) where: Base-Base interactions energy: -100.561 where: short stacking energy: -69.494 Base-Backbone interact. energy: -0.084 local terms energy: -94.819806 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -16.369 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -132.605004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.605004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.605004 (E_RNA) where: Base-Base interactions energy: -55.057 where: short stacking energy: -52.239 Base-Backbone interact. energy: -0.292 local terms energy: -77.256270 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -159.959771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.959771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.959771 (E_RNA) where: Base-Base interactions energy: -94.325 where: short stacking energy: -72.171 Base-Backbone interact. energy: 0.446 local terms energy: -66.081153 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -127.221047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.221047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.221047 (E_RNA) where: Base-Base interactions energy: -54.744 where: short stacking energy: -49.964 Base-Backbone interact. energy: -0.206 local terms energy: -72.270795 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -3.341 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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -118.610460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.610460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.610460 (E_RNA) where: Base-Base interactions energy: -54.661 where: short stacking energy: -50.977 Base-Backbone interact. energy: 3.106 local terms energy: -67.054815 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -151.540201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.540201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.540201 (E_RNA) where: Base-Base interactions energy: -74.409 where: short stacking energy: -44.711 Base-Backbone interact. energy: -0.192 local terms energy: -76.938967 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -8.807 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: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -251.689935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.689935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.689935 (E_RNA) where: Base-Base interactions energy: -147.065 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.745 local terms energy: -103.879455 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -252.569203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.569203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.569203 (E_RNA) where: Base-Base interactions energy: -152.251 where: short stacking energy: -102.439 Base-Backbone interact. energy: -0.358 local terms energy: -99.960017 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -25.161 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -223.010537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.010537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.010537 (E_RNA) where: Base-Base interactions energy: -133.419 where: short stacking energy: -80.594 Base-Backbone interact. energy: 0.196 local terms energy: -89.786893 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -204.563280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.563280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.563280 (E_RNA) where: Base-Base interactions energy: -120.083 where: short stacking energy: -86.349 Base-Backbone interact. energy: -1.378 local terms energy: -83.101635 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -233.095662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.095662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.095662 (E_RNA) where: Base-Base interactions energy: -126.451 where: short stacking energy: -91.003 Base-Backbone interact. energy: 2.297 local terms energy: -108.942063 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -144.032408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.032408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.032408 (E_RNA) where: Base-Base interactions energy: -59.240 where: short stacking energy: -57.963 Base-Backbone interact. energy: 1.235 local terms energy: -86.027809 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -146.227198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.227198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.227198 (E_RNA) where: Base-Base interactions energy: -66.892 where: short stacking energy: -66.892 Base-Backbone interact. energy: -0.144 local terms energy: -79.190530 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -10.844 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: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -122.801622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.801622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.801622 (E_RNA) where: Base-Base interactions energy: -53.217 where: short stacking energy: -33.432 Base-Backbone interact. energy: 0.033 local terms energy: -69.617314 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -2.506 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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -156.011623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.011623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.011623 (E_RNA) where: Base-Base interactions energy: -83.256 where: short stacking energy: -63.484 Base-Backbone interact. energy: -1.350 local terms energy: -71.405477 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -13.026 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: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -117.288626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.288626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.288626 (E_RNA) where: Base-Base interactions energy: -59.123 where: short stacking energy: -50.079 Base-Backbone interact. energy: -1.373 local terms energy: -56.792758 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -252.530931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.530931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.530931 (E_RNA) where: Base-Base interactions energy: -150.981 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.284 local terms energy: -101.266186 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -26.066 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -247.796879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.796879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.796879 (E_RNA) where: Base-Base interactions energy: -151.362 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.018 local terms energy: -96.417273 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -241.695034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.695034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.695034 (E_RNA) where: Base-Base interactions energy: -138.242 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.039 local terms energy: -103.413786 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -191.946382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.946382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.946382 (E_RNA) where: Base-Base interactions energy: -117.134 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.213 local terms energy: -74.598841 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -220.601432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.601432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.601432 (E_RNA) where: Base-Base interactions energy: -122.737 where: short stacking energy: -93.184 Base-Backbone interact. energy: -0.417 local terms energy: -97.447830 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -168.902404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.902404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.902404 (E_RNA) where: Base-Base interactions energy: -80.113 where: short stacking energy: -80.113 Base-Backbone interact. energy: -0.242 local terms energy: -88.547373 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -17.536 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -141.558753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.558753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.558753 (E_RNA) where: Base-Base interactions energy: -61.834 where: short stacking energy: -57.102 Base-Backbone interact. energy: -0.141 local terms energy: -79.583271 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -9.013 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -165.931536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.931536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.931536 (E_RNA) where: Base-Base interactions energy: -102.971 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.227 local terms energy: -62.733504 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -137.426511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.426511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.426511 (E_RNA) where: Base-Base interactions energy: -68.492 where: short stacking energy: -68.031 Base-Backbone interact. energy: -0.247 local terms energy: -68.687101 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -15.519 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -118.564737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.564737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.564737 (E_RNA) where: Base-Base interactions energy: -53.004 where: short stacking energy: -42.334 Base-Backbone interact. energy: 0.347 local terms energy: -65.907751 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -1.145 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: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -256.901196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.901196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.901196 (E_RNA) where: Base-Base interactions energy: -153.000 where: short stacking energy: -105.658 Base-Backbone interact. energy: -0.073 local terms energy: -103.828159 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -244.751954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.751954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.751954 (E_RNA) where: Base-Base interactions energy: -142.490 where: short stacking energy: -110.020 Base-Backbone interact. energy: -0.045 local terms energy: -102.217615 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -25.812 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: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -231.443082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.443082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.443082 (E_RNA) where: Base-Base interactions energy: -136.221 where: short stacking energy: -80.855 Base-Backbone interact. energy: -0.003 local terms energy: -95.219101 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -228.699681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.699681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.699681 (E_RNA) where: Base-Base interactions energy: -128.522 where: short stacking energy: -100.371 Base-Backbone interact. energy: -0.426 local terms energy: -99.751317 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -25.101 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -160.627442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.627442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.627442 (E_RNA) where: Base-Base interactions energy: -70.461 where: short stacking energy: -70.461 Base-Backbone interact. energy: -0.518 local terms energy: -89.648227 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -12.998 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -199.592825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.592825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.592825 (E_RNA) where: Base-Base interactions energy: -115.019 where: short stacking energy: -71.076 Base-Backbone interact. energy: -0.185 local terms energy: -84.388925 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -192.591923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.591923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.591923 (E_RNA) where: Base-Base interactions energy: -100.171 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.049 local terms energy: -92.372275 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -116.054344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.054344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.054344 (E_RNA) where: Base-Base interactions energy: -52.903 where: short stacking energy: -51.823 Base-Backbone interact. energy: -0.131 local terms energy: -63.020377 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -5.157 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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -124.816137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.816137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.816137 (E_RNA) where: Base-Base interactions energy: -47.019 where: short stacking energy: -38.150 Base-Backbone interact. energy: -0.389 local terms energy: -77.408075 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -109.379863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.379863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.379863 (E_RNA) where: Base-Base interactions energy: -69.100 where: short stacking energy: -67.457 Base-Backbone interact. energy: 0.136 local terms energy: -40.416189 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: 0.335 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -248.632569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.632569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.632569 (E_RNA) where: Base-Base interactions energy: -138.367 where: short stacking energy: -109.170 Base-Backbone interact. energy: -0.085 local terms energy: -110.180146 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -240.964404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.964404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.964404 (E_RNA) where: Base-Base interactions energy: -129.351 where: short stacking energy: -97.380 Base-Backbone interact. energy: 0.019 local terms energy: -111.632657 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -240.469410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.469410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.469410 (E_RNA) where: Base-Base interactions energy: -144.052 where: short stacking energy: -93.773 Base-Backbone interact. energy: -0.087 local terms energy: -96.330252 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -169.838790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.838790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.838790 (E_RNA) where: Base-Base interactions energy: -75.487 where: short stacking energy: -75.487 Base-Backbone interact. energy: 0.805 local terms energy: -95.157097 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -18.017 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -193.622289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.622289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.622289 (E_RNA) where: Base-Base interactions energy: -112.121 where: short stacking energy: -77.800 Base-Backbone interact. energy: -0.136 local terms energy: -81.365023 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -201.845510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.845510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.845510 (E_RNA) where: Base-Base interactions energy: -113.805 where: short stacking energy: -74.875 Base-Backbone interact. energy: -0.125 local terms energy: -87.915110 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -170.134929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.134929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.134929 (E_RNA) where: Base-Base interactions energy: -95.183 where: short stacking energy: -63.222 Base-Backbone interact. energy: -0.520 local terms energy: -74.431865 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -5.994 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -139.977909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.977909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.977909 (E_RNA) where: Base-Base interactions energy: -53.848 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.390 local terms energy: -85.739473 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -133.764263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.764263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.764263 (E_RNA) where: Base-Base interactions energy: -64.453 where: short stacking energy: -46.894 Base-Backbone interact. energy: -0.166 local terms energy: -69.146174 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -129.463165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.463165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.463165 (E_RNA) where: Base-Base interactions energy: -53.662 where: short stacking energy: -47.819 Base-Backbone interact. energy: -0.168 local terms energy: -75.632567 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -240.044473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.044473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.044473 (E_RNA) where: Base-Base interactions energy: -133.052 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.024 local terms energy: -106.968106 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -236.831548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.831548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.831548 (E_RNA) where: Base-Base interactions energy: -144.506 where: short stacking energy: -101.986 Base-Backbone interact. energy: -0.009 local terms energy: -92.317107 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -269.092696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.092696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.092696 (E_RNA) where: Base-Base interactions energy: -169.998 where: short stacking energy: -106.286 Base-Backbone interact. energy: -0.087 local terms energy: -99.007291 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -171.582631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.582631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.582631 (E_RNA) where: Base-Base interactions energy: -79.905 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.306 local terms energy: -91.371926 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -201.701629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.701629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.701629 (E_RNA) where: Base-Base interactions energy: -115.135 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.193 local terms energy: -86.373470 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -187.706652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.706652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.706652 (E_RNA) where: Base-Base interactions energy: -101.297 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.218 local terms energy: -86.191253 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -159.708596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.708596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.708596 (E_RNA) where: Base-Base interactions energy: -81.157 where: short stacking energy: -67.632 Base-Backbone interact. energy: 0.179 local terms energy: -78.730273 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -12.394 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -164.395121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.395121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.395121 (E_RNA) where: Base-Base interactions energy: -96.271 where: short stacking energy: -62.037 Base-Backbone interact. energy: 1.692 local terms energy: -69.816437 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -119.024894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.024894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.024894 (E_RNA) where: Base-Base interactions energy: -54.278 where: short stacking energy: -51.996 Base-Backbone interact. energy: -0.214 local terms energy: -64.532875 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -121.456330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.456330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.456330 (E_RNA) where: Base-Base interactions energy: -55.062 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.743 local terms energy: -65.651150 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -10.527 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -242.536918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.536918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.536918 (E_RNA) where: Base-Base interactions energy: -139.044 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.030 local terms energy: -103.462576 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.878 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: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -271.441256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.441256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.441256 (E_RNA) where: Base-Base interactions energy: -166.776 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.963 local terms energy: -103.702287 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -226.634773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.634773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.634773 (E_RNA) where: Base-Base interactions energy: -127.016 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.050 local terms energy: -99.568208 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -209.426747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.426747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.426747 (E_RNA) where: Base-Base interactions energy: -117.118 where: short stacking energy: -85.219 Base-Backbone interact. energy: -1.862 local terms energy: -90.447145 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -217.516768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.516768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.516768 (E_RNA) where: Base-Base interactions energy: -124.063 where: short stacking energy: -78.257 Base-Backbone interact. energy: -0.172 local terms energy: -93.281841 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -151.888329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.888329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.888329 (E_RNA) where: Base-Base interactions energy: -72.394 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.073 local terms energy: -79.422024 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -194.048356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.048356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.048356 (E_RNA) where: Base-Base interactions energy: -112.545 where: short stacking energy: -80.799 Base-Backbone interact. energy: -0.024 local terms energy: -81.478580 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -172.244746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.244746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.244746 (E_RNA) where: Base-Base interactions energy: -93.684 where: short stacking energy: -58.212 Base-Backbone interact. energy: 2.924 local terms energy: -81.484658 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -9.444 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -115.381976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.381976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.381976 (E_RNA) where: Base-Base interactions energy: -41.360 where: short stacking energy: -42.520 Base-Backbone interact. energy: -0.465 local terms energy: -73.557570 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -6.456 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -108.858727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.858727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.858727 (E_RNA) where: Base-Base interactions energy: -45.579 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.258 local terms energy: -63.022401 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -294.827547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.827547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.827547 (E_RNA) where: Base-Base interactions energy: -180.855 where: short stacking energy: -112.672 Base-Backbone interact. energy: -0.046 local terms energy: -113.926644 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -248.189976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.189976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.189976 (E_RNA) where: Base-Base interactions energy: -148.507 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.133 local terms energy: -99.549632 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -24.055 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -239.378306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.378306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.378306 (E_RNA) where: Base-Base interactions energy: -144.515 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.163 local terms energy: -94.700776 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -25.020 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -228.580377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.580377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.580377 (E_RNA) where: Base-Base interactions energy: -135.143 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.147 local terms energy: -93.291005 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -163.875851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.875851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.875851 (E_RNA) where: Base-Base interactions energy: -78.785 where: short stacking energy: -78.233 Base-Backbone interact. energy: -0.208 local terms energy: -84.883286 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -183.558203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.558203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.558203 (E_RNA) where: Base-Base interactions energy: -114.773 where: short stacking energy: -75.380 Base-Backbone interact. energy: -0.062 local terms energy: -68.723560 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -185.540340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.540340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.540340 (E_RNA) where: Base-Base interactions energy: -96.744 where: short stacking energy: -63.573 Base-Backbone interact. energy: 0.903 local terms energy: -89.699265 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -17.417 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: 258 Temperature: 1.250000 Total energy: -175.775091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.775091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.775091 (E_RNA) where: Base-Base interactions energy: -104.610 where: short stacking energy: -78.880 Base-Backbone interact. energy: 0.478 local terms energy: -71.643835 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -125.610763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.610763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.610763 (E_RNA) where: Base-Base interactions energy: -54.182 where: short stacking energy: -50.234 Base-Backbone interact. energy: -0.628 local terms energy: -70.800098 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -9.496 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -112.876327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.876327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.876327 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -41.829 Base-Backbone interact. energy: -0.305 local terms energy: -65.503821 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -267.400322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.400322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.400322 (E_RNA) where: Base-Base interactions energy: -165.404 where: short stacking energy: -104.772 Base-Backbone interact. energy: -1.531 local terms energy: -100.465036 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -26.116 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -251.865779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.865779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.865779 (E_RNA) where: Base-Base interactions energy: -147.334 where: short stacking energy: -107.287 Base-Backbone interact. energy: -1.514 local terms energy: -103.017294 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -23.712 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -238.772334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.772334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.772334 (E_RNA) where: Base-Base interactions energy: -132.308 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.011 local terms energy: -106.453458 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -17.360 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -213.289966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.289966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.289966 (E_RNA) where: Base-Base interactions energy: -118.330 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.242 local terms energy: -94.718202 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -154.435312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.435312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.435312 (E_RNA) where: Base-Base interactions energy: -65.135 where: short stacking energy: -64.817 Base-Backbone interact. energy: -0.033 local terms energy: -89.267793 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -161.037744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.037744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.037744 (E_RNA) where: Base-Base interactions energy: -76.442 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.175 local terms energy: -84.420877 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -14.937 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: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -186.584522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.584522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.584522 (E_RNA) where: Base-Base interactions energy: -96.128 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.297 local terms energy: -90.159973 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -139.770457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.770457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.770457 (E_RNA) where: Base-Base interactions energy: -62.861 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.314 local terms energy: -76.594936 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -14.015 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -137.055555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.055555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.055555 (E_RNA) where: Base-Base interactions energy: -72.162 where: short stacking energy: -45.498 Base-Backbone interact. energy: 1.612 local terms energy: -66.505297 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -122.794632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.794632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.794632 (E_RNA) where: Base-Base interactions energy: -54.091 where: short stacking energy: -48.542 Base-Backbone interact. energy: 0.481 local terms energy: -69.184539 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -272.355353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.355353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.355353 (E_RNA) where: Base-Base interactions energy: -167.417 where: short stacking energy: -110.443 Base-Backbone interact. energy: -0.216 local terms energy: -104.722198 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -27.415 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -232.433930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.433930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.433930 (E_RNA) where: Base-Base interactions energy: -135.693 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.431 local terms energy: -96.309478 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -222.568074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.568074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.568074 (E_RNA) where: Base-Base interactions energy: -125.737 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.138 local terms energy: -96.693538 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -225.984983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.984983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.984983 (E_RNA) where: Base-Base interactions energy: -134.652 where: short stacking energy: -94.098 Base-Backbone interact. energy: -1.145 local terms energy: -90.187938 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -23.399 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -172.650425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.650425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.650425 (E_RNA) where: Base-Base interactions energy: -91.050 where: short stacking energy: -73.174 Base-Backbone interact. energy: 0.539 local terms energy: -82.139090 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -162.009792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.009792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.009792 (E_RNA) where: Base-Base interactions energy: -74.813 where: short stacking energy: -67.328 Base-Backbone interact. energy: -1.107 local terms energy: -86.088985 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -162.107364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.107364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.107364 (E_RNA) where: Base-Base interactions energy: -86.067 where: short stacking energy: -54.099 Base-Backbone interact. energy: -0.346 local terms energy: -75.694657 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -125.015810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.015810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.015810 (E_RNA) where: Base-Base interactions energy: -52.372 where: short stacking energy: -47.871 Base-Backbone interact. energy: -0.305 local terms energy: -72.339559 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.697 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -115.626739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.626739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.626739 (E_RNA) where: Base-Base interactions energy: -50.169 where: short stacking energy: -46.991 Base-Backbone interact. energy: 0.460 local terms energy: -65.917626 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -109.730725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.730725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.730725 (E_RNA) where: Base-Base interactions energy: -39.358 where: short stacking energy: -35.392 Base-Backbone interact. energy: -0.769 local terms energy: -69.603976 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -283.172375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.172375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.172375 (E_RNA) where: Base-Base interactions energy: -170.142 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.481 local terms energy: -112.549390 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -28.924 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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -240.776426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.776426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.776426 (E_RNA) where: Base-Base interactions energy: -138.961 where: short stacking energy: -92.719 Base-Backbone interact. energy: -2.029 local terms energy: -99.787067 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -209.258479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.258479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258479 (E_RNA) where: Base-Base interactions energy: -119.290 where: short stacking energy: -86.241 Base-Backbone interact. energy: -0.135 local terms energy: -89.832556 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -22.005 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -266.485198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.485198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.485198 (E_RNA) where: Base-Base interactions energy: -158.691 where: short stacking energy: -100.461 Base-Backbone interact. energy: -0.004 local terms energy: -107.790226 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -174.079251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.079251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.079251 (E_RNA) where: Base-Base interactions energy: -96.898 where: short stacking energy: -72.941 Base-Backbone interact. energy: -0.545 local terms energy: -76.636269 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -152.096159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.096159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.096159 (E_RNA) where: Base-Base interactions energy: -75.787 where: short stacking energy: -48.388 Base-Backbone interact. energy: -0.780 local terms energy: -75.529918 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -163.981455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.981455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.981455 (E_RNA) where: Base-Base interactions energy: -92.972 where: short stacking energy: -61.577 Base-Backbone interact. energy: -0.148 local terms energy: -70.861421 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -129.670727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.670727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.670727 (E_RNA) where: Base-Base interactions energy: -54.538 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.137 local terms energy: -74.996125 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -20.006 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -115.583023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.583023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.583023 (E_RNA) where: Base-Base interactions energy: -51.252 where: short stacking energy: -47.151 Base-Backbone interact. energy: -0.173 local terms energy: -64.158162 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -110.142211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.142211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.142211 (E_RNA) where: Base-Base interactions energy: -43.745 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.327 local terms energy: -66.070318 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: 1.546 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: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -262.027950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.027950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.027950 (E_RNA) where: Base-Base interactions energy: -159.177 where: short stacking energy: -93.258 Base-Backbone interact. energy: -1.256 local terms energy: -101.594656 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -11.126 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: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -264.874390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.874390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.874390 (E_RNA) where: Base-Base interactions energy: -158.199 where: short stacking energy: -111.054 Base-Backbone interact. energy: -0.103 local terms energy: -106.572091 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -261.503741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.503741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.503741 (E_RNA) where: Base-Base interactions energy: -160.998 where: short stacking energy: -96.328 Base-Backbone interact. energy: -0.580 local terms energy: -99.925883 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -209.821442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.821442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.821442 (E_RNA) where: Base-Base interactions energy: -111.245 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.060 local terms energy: -98.515962 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -161.292020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.292020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.292020 (E_RNA) where: Base-Base interactions energy: -75.383 where: short stacking energy: -55.350 Base-Backbone interact. energy: -0.264 local terms energy: -85.645359 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -197.031644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.031644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.031644 (E_RNA) where: Base-Base interactions energy: -111.990 where: short stacking energy: -83.927 Base-Backbone interact. energy: 0.211 local terms energy: -85.253190 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -19.175 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -161.556603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.556603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.556603 (E_RNA) where: Base-Base interactions energy: -86.712 where: short stacking energy: -41.585 Base-Backbone interact. energy: -1.125 local terms energy: -73.720296 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -145.472960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.472960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.472960 (E_RNA) where: Base-Base interactions energy: -67.240 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.957 local terms energy: -77.275570 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -14.228 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -124.445034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.445034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.445034 (E_RNA) where: Base-Base interactions energy: -60.377 where: short stacking energy: -60.377 Base-Backbone interact. energy: 0.343 local terms energy: -64.411135 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -114.375281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.375281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.375281 (E_RNA) where: Base-Base interactions energy: -40.329 where: short stacking energy: -34.602 Base-Backbone interact. energy: -0.656 local terms energy: -73.390229 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -6.618 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: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -257.155479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.155479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.155479 (E_RNA) where: Base-Base interactions energy: -154.376 where: short stacking energy: -104.050 Base-Backbone interact. energy: 0.413 local terms energy: -103.192339 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -270.192912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.192912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.192912 (E_RNA) where: Base-Base interactions energy: -159.965 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.297 local terms energy: -109.931000 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -231.031552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.031552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.031552 (E_RNA) where: Base-Base interactions energy: -136.682 where: short stacking energy: -93.744 Base-Backbone interact. energy: 0.494 local terms energy: -94.843503 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -18.556 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -227.709225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.709225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.709225 (E_RNA) where: Base-Base interactions energy: -131.894 where: short stacking energy: -104.202 Base-Backbone interact. energy: -0.004 local terms energy: -95.811348 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -158.238504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.238504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.238504 (E_RNA) where: Base-Base interactions energy: -73.936 where: short stacking energy: -61.692 Base-Backbone interact. energy: 1.294 local terms energy: -85.597132 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -195.573159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.573159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.573159 (E_RNA) where: Base-Base interactions energy: -115.479 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.195 local terms energy: -79.899021 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -16.531 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -173.225566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.225566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.225566 (E_RNA) where: Base-Base interactions energy: -86.904 where: short stacking energy: -61.219 Base-Backbone interact. energy: -0.576 local terms energy: -85.745645 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -141.532231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.532231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.532231 (E_RNA) where: Base-Base interactions energy: -56.006 where: short stacking energy: -53.664 Base-Backbone interact. energy: -0.996 local terms energy: -84.529954 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -10.906 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: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -120.269322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.269322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.269322 (E_RNA) where: Base-Base interactions energy: -43.185 where: short stacking energy: -43.185 Base-Backbone interact. energy: 0.253 local terms energy: -77.337474 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -120.536390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.536390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.536390 (E_RNA) where: Base-Base interactions energy: -54.560 where: short stacking energy: -54.560 Base-Backbone interact. energy: -0.121 local terms energy: -65.855184 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -296.938504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.938504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.938504 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.001 local terms energy: -108.138336 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -27.549 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -258.683974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.683974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.683974 (E_RNA) where: Base-Base interactions energy: -150.938 where: short stacking energy: -97.812 Base-Backbone interact. energy: -0.661 local terms energy: -107.084600 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -226.990846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.990846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.990846 (E_RNA) where: Base-Base interactions energy: -123.368 where: short stacking energy: -93.685 Base-Backbone interact. energy: -0.055 local terms energy: -103.568033 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -227.722396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.722396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.722396 (E_RNA) where: Base-Base interactions energy: -136.631 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.654 local terms energy: -90.437530 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -11.071 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -209.666837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.666837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.666837 (E_RNA) where: Base-Base interactions energy: -110.892 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.154 local terms energy: -98.621073 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -20.006 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -159.985852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.985852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.985852 (E_RNA) where: Base-Base interactions energy: -75.017 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.050 local terms energy: -84.918867 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -144.096161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.096161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.096161 (E_RNA) where: Base-Base interactions energy: -80.417 where: short stacking energy: -76.669 Base-Backbone interact. energy: 0.533 local terms energy: -64.211872 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -175.565750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.565750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.565750 (E_RNA) where: Base-Base interactions energy: -102.400 where: short stacking energy: -63.998 Base-Backbone interact. energy: -0.159 local terms energy: -73.007038 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -8.593 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: 264 Temperature: 1.300000 Total energy: -110.263126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.263126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.263126 (E_RNA) where: Base-Base interactions energy: -42.334 where: short stacking energy: -38.646 Base-Backbone interact. energy: -0.047 local terms energy: -67.882327 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -107.235950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.235950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.235950 (E_RNA) where: Base-Base interactions energy: -43.516 where: short stacking energy: -39.535 Base-Backbone interact. energy: -0.626 local terms energy: -63.094437 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -290.072584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.072584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.072584 (E_RNA) where: Base-Base interactions energy: -178.956 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.974 local terms energy: -110.142502 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -249.922568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.922568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.922568 (E_RNA) where: Base-Base interactions energy: -146.999 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.015 local terms energy: -102.908584 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -266.285353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.285353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.285353 (E_RNA) where: Base-Base interactions energy: -162.913 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.107 local terms energy: -103.264973 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -219.603984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.603984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.603984 (E_RNA) where: Base-Base interactions energy: -134.081 where: short stacking energy: -93.094 Base-Backbone interact. energy: -0.151 local terms energy: -85.372233 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -211.312161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.312161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.312161 (E_RNA) where: Base-Base interactions energy: -120.372 where: short stacking energy: -89.479 Base-Backbone interact. energy: 0.441 local terms energy: -91.381554 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -19.856 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -154.707343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.707343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.707343 (E_RNA) where: Base-Base interactions energy: -69.509 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.250 local terms energy: -84.948879 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -141.153089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.153089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.153089 (E_RNA) where: Base-Base interactions energy: -66.246 where: short stacking energy: -57.344 Base-Backbone interact. energy: -0.704 local terms energy: -74.202335 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -125.911505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.911505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.911505 (E_RNA) where: Base-Base interactions energy: -53.752 where: short stacking energy: -48.096 Base-Backbone interact. energy: -0.506 local terms energy: -71.654229 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -5.484 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -151.570844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.570844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.570844 (E_RNA) where: Base-Base interactions energy: -75.712 where: short stacking energy: -44.429 Base-Backbone interact. energy: -0.529 local terms energy: -75.329275 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -5.943 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -120.701505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.701505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.701505 (E_RNA) where: Base-Base interactions energy: -52.621 where: short stacking energy: -53.864 Base-Backbone interact. energy: 0.709 local terms energy: -68.789053 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -262.890328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.890328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.890328 (E_RNA) where: Base-Base interactions energy: -166.513 where: short stacking energy: -106.053 Base-Backbone interact. energy: -1.449 local terms energy: -94.928522 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -18.894 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -272.007201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.007201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.007201 (E_RNA) where: Base-Base interactions energy: -168.452 where: short stacking energy: -107.588 Base-Backbone interact. energy: -0.439 local terms energy: -103.117047 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -25.114 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -252.350139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.350139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.350139 (E_RNA) where: Base-Base interactions energy: -145.446 where: short stacking energy: -96.728 Base-Backbone interact. energy: -1.887 local terms energy: -105.017682 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -217.348028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.348028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.348028 (E_RNA) where: Base-Base interactions energy: -127.562 where: short stacking energy: -94.962 Base-Backbone interact. energy: -0.769 local terms energy: -89.017529 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -227.456747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.456747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.456747 (E_RNA) where: Base-Base interactions energy: -131.677 where: short stacking energy: -97.315 Base-Backbone interact. energy: 0.613 local terms energy: -96.393470 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -23.649 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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -148.516709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.516709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.516709 (E_RNA) where: Base-Base interactions energy: -73.674 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.236 local terms energy: -74.606233 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -164.779230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.779230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.779230 (E_RNA) where: Base-Base interactions energy: -73.080 where: short stacking energy: -73.080 Base-Backbone interact. energy: -0.084 local terms energy: -91.614796 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -136.115212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.115212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.115212 (E_RNA) where: Base-Base interactions energy: -50.798 where: short stacking energy: -48.022 Base-Backbone interact. energy: -0.152 local terms energy: -85.165190 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -10.018 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -136.758782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.758782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.758782 (E_RNA) where: Base-Base interactions energy: -49.573 where: short stacking energy: -46.493 Base-Backbone interact. energy: -0.725 local terms energy: -86.460900 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -11.923 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -114.987525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.987525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.987525 (E_RNA) where: Base-Base interactions energy: -51.014 where: short stacking energy: -42.501 Base-Backbone interact. energy: -0.341 local terms energy: -63.632545 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -272.763888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.763888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.763888 (E_RNA) where: Base-Base interactions energy: -166.221 where: short stacking energy: -114.004 Base-Backbone interact. energy: 0.585 local terms energy: -107.128616 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -31.350 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -280.032695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.032695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.032695 (E_RNA) where: Base-Base interactions energy: -174.512 where: short stacking energy: -117.392 Base-Backbone interact. energy: -0.014 local terms energy: -105.506511 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -230.289232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.289232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.289232 (E_RNA) where: Base-Base interactions energy: -137.373 where: short stacking energy: -85.337 Base-Backbone interact. energy: -0.699 local terms energy: -92.217906 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -218.513138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.513138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.513138 (E_RNA) where: Base-Base interactions energy: -136.711 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.014 local terms energy: -81.788456 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -17.926 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -203.057501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.057501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.057501 (E_RNA) where: Base-Base interactions energy: -113.362 where: short stacking energy: -80.683 Base-Backbone interact. energy: -0.729 local terms energy: -88.966663 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -13.649 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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -147.737161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.737161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.737161 (E_RNA) where: Base-Base interactions energy: -65.409 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.378 local terms energy: -81.949698 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -10.954 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -153.422250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.422250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.422250 (E_RNA) where: Base-Base interactions energy: -73.773 where: short stacking energy: -68.086 Base-Backbone interact. energy: -0.116 local terms energy: -79.532528 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -138.540548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.540548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.540548 (E_RNA) where: Base-Base interactions energy: -60.352 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.093 local terms energy: -78.096083 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -126.223919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.223919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.223919 (E_RNA) where: Base-Base interactions energy: -59.520 where: short stacking energy: -51.984 Base-Backbone interact. energy: -1.182 local terms energy: -65.522167 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -118.088439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.088439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.088439 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -43.734 Base-Backbone interact. energy: -0.206 local terms energy: -70.578019 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -278.110484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.110484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.110484 (E_RNA) where: Base-Base interactions energy: -168.908 where: short stacking energy: -117.036 Base-Backbone interact. energy: -0.620 local terms energy: -108.582224 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -239.123886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.123886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.123886 (E_RNA) where: Base-Base interactions energy: -139.170 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.322 local terms energy: -99.631483 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -21.683 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -206.487694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487694 (E_RNA) where: Base-Base interactions energy: -119.970 where: short stacking energy: -75.106 Base-Backbone interact. energy: -0.255 local terms energy: -86.262627 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -218.041384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.041384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.041384 (E_RNA) where: Base-Base interactions energy: -124.214 where: short stacking energy: -83.272 Base-Backbone interact. energy: 0.852 local terms energy: -94.679003 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -195.507385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.507385 (E_RNA) where: Base-Base interactions energy: -109.184 where: short stacking energy: -79.083 Base-Backbone interact. energy: 0.689 local terms energy: -87.012754 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -156.394227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.394227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.394227 (E_RNA) where: Base-Base interactions energy: -82.122 where: short stacking energy: -68.304 Base-Backbone interact. energy: -0.390 local terms energy: -73.882369 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -151.749122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.749122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.749122 (E_RNA) where: Base-Base interactions energy: -78.440 where: short stacking energy: -67.441 Base-Backbone interact. energy: -0.310 local terms energy: -72.998868 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -19.643 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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -129.833168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.833168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.833168 (E_RNA) where: Base-Base interactions energy: -59.778 where: short stacking energy: -57.786 Base-Backbone interact. energy: -0.113 local terms energy: -69.942951 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -115.238318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.238318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.238318 (E_RNA) where: Base-Base interactions energy: -45.629 where: short stacking energy: -42.100 Base-Backbone interact. energy: -0.161 local terms energy: -69.447883 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -13.327 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: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -111.832989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.832989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.832989 (E_RNA) where: Base-Base interactions energy: -48.381 where: short stacking energy: -47.936 Base-Backbone interact. energy: -0.054 local terms energy: -63.397007 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -281.016497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.016497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016497 (E_RNA) where: Base-Base interactions energy: -177.872 where: short stacking energy: -118.407 Base-Backbone interact. energy: -0.162 local terms energy: -102.982485 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -223.455138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.455138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.455138 (E_RNA) where: Base-Base interactions energy: -132.471 where: short stacking energy: -97.755 Base-Backbone interact. energy: -0.961 local terms energy: -90.023238 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.985 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: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -230.913963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.913963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.913963 (E_RNA) where: Base-Base interactions energy: -134.772 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.001 local terms energy: -96.140406 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -222.125044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.125044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.125044 (E_RNA) where: Base-Base interactions energy: -128.195 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.114 local terms energy: -93.816254 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -20.205 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: 269 Temperature: 1.100000 Total energy: -202.268418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.268418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.268418 (E_RNA) where: Base-Base interactions energy: -113.873 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.858 local terms energy: -87.536912 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -18.785 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -142.100100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.100100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.100100 (E_RNA) where: Base-Base interactions energy: -64.097 where: short stacking energy: -61.370 Base-Backbone interact. energy: -0.045 local terms energy: -77.958641 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -152.713412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.713412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.713412 (E_RNA) where: Base-Base interactions energy: -74.693 where: short stacking energy: -57.594 Base-Backbone interact. energy: -0.022 local terms energy: -77.998157 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -126.445215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.445215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.445215 (E_RNA) where: Base-Base interactions energy: -50.636 where: short stacking energy: -50.636 Base-Backbone interact. energy: -0.076 local terms energy: -75.733241 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -124.944058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.944058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.944058 (E_RNA) where: Base-Base interactions energy: -48.046 where: short stacking energy: -28.592 Base-Backbone interact. energy: -0.417 local terms energy: -76.480373 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -120.702331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.702331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.702331 (E_RNA) where: Base-Base interactions energy: -53.854 where: short stacking energy: -52.288 Base-Backbone interact. energy: -0.245 local terms energy: -66.603259 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -287.198412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.198412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.198412 (E_RNA) where: Base-Base interactions energy: -174.292 where: short stacking energy: -117.322 Base-Backbone interact. energy: -0.033 local terms energy: -112.873827 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -255.414146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.414146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.414146 (E_RNA) where: Base-Base interactions energy: -147.579 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.018 local terms energy: -107.817236 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -25.591 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -230.074296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.074296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.074296 (E_RNA) where: Base-Base interactions energy: -126.565 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.002 local terms energy: -103.506603 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -201.151396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.151396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.151396 (E_RNA) where: Base-Base interactions energy: -118.724 where: short stacking energy: -87.343 Base-Backbone interact. energy: -0.494 local terms energy: -81.932524 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -193.133267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.133267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.133267 (E_RNA) where: Base-Base interactions energy: -119.140 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.549 local terms energy: -73.444486 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -11.214 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -162.950190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.950190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.950190 (E_RNA) where: Base-Base interactions energy: -85.978 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.686 local terms energy: -76.286179 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -139.262790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.262790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.262790 (E_RNA) where: Base-Base interactions energy: -70.399 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.109 local terms energy: -68.755343 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -4.384 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -133.313774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.313774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.313774 (E_RNA) where: Base-Base interactions energy: -53.801 where: short stacking energy: -53.801 Base-Backbone interact. energy: -0.260 local terms energy: -79.252783 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -6.552 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: 270 Temperature: 1.300000 Total energy: -130.400426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.400426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.400426 (E_RNA) where: Base-Base interactions energy: -56.529 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.155 local terms energy: -73.716509 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -126.302025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.302025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.302025 (E_RNA) where: Base-Base interactions energy: -62.122 where: short stacking energy: -62.122 Base-Backbone interact. energy: 0.073 local terms energy: -64.253009 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -288.426067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.426067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.426067 (E_RNA) where: Base-Base interactions energy: -176.173 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.771 local terms energy: -111.482116 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -239.468592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.468592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.468592 (E_RNA) where: Base-Base interactions energy: -146.537 where: short stacking energy: -95.624 Base-Backbone interact. energy: -0.256 local terms energy: -92.675291 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -219.932124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.932124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.932124 (E_RNA) where: Base-Base interactions energy: -120.102 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.157 local terms energy: -99.673775 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -20.987 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: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -215.499375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.499375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.499375 (E_RNA) where: Base-Base interactions energy: -130.111 where: short stacking energy: -88.052 Base-Backbone interact. energy: -0.123 local terms energy: -85.265381 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -217.516193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.516193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.516193 (E_RNA) where: Base-Base interactions energy: -121.755 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.036 local terms energy: -95.725708 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -169.858596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.858596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.858596 (E_RNA) where: Base-Base interactions energy: -93.953 where: short stacking energy: -59.636 Base-Backbone interact. energy: -0.483 local terms energy: -75.422139 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -2.823 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -133.070436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.070436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.070436 (E_RNA) where: Base-Base interactions energy: -52.210 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.620 local terms energy: -80.240294 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -7.546 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -139.018241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.018241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.018241 (E_RNA) where: Base-Base interactions energy: -64.958 where: short stacking energy: -64.639 Base-Backbone interact. energy: -0.902 local terms energy: -73.157590 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -10.722 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -124.126552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.126552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.126552 (E_RNA) where: Base-Base interactions energy: -59.512 where: short stacking energy: -55.720 Base-Backbone interact. energy: 0.108 local terms energy: -64.722524 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -116.722909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.722909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.722909 (E_RNA) where: Base-Base interactions energy: -52.999 where: short stacking energy: -45.795 Base-Backbone interact. energy: 0.944 local terms energy: -64.667278 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -6.666 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -259.824596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.824596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.824596 (E_RNA) where: Base-Base interactions energy: -156.774 where: short stacking energy: -96.635 Base-Backbone interact. energy: 0.086 local terms energy: -103.136505 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -285.461754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.461754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.461754 (E_RNA) where: Base-Base interactions energy: -180.415 where: short stacking energy: -119.405 Base-Backbone interact. energy: 0.208 local terms energy: -105.254606 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -32.120 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -195.493212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.493212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.493212 (E_RNA) where: Base-Base interactions energy: -112.446 where: short stacking energy: -78.160 Base-Backbone interact. energy: -0.302 local terms energy: -82.745790 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -9.309 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -209.663650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.663650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.663650 (E_RNA) where: Base-Base interactions energy: -116.387 where: short stacking energy: -85.950 Base-Backbone interact. energy: -0.537 local terms energy: -92.739483 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -220.485016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.485016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.485016 (E_RNA) where: Base-Base interactions energy: -126.849 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.265 local terms energy: -93.370127 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -22.185 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -160.690083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.690083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.690083 (E_RNA) where: Base-Base interactions energy: -75.365 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.050 local terms energy: -85.275203 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -17.304 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -139.476520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.476520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.476520 (E_RNA) where: Base-Base interactions energy: -61.893 where: short stacking energy: -59.294 Base-Backbone interact. energy: -0.084 local terms energy: -77.500187 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -134.749422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.749422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.749422 (E_RNA) where: Base-Base interactions energy: -65.485 where: short stacking energy: -65.485 Base-Backbone interact. energy: -0.099 local terms energy: -69.165669 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -114.558682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.558682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.558682 (E_RNA) where: Base-Base interactions energy: -47.669 where: short stacking energy: -36.448 Base-Backbone interact. energy: 4.006 local terms energy: -70.895708 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: 0.677 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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -123.671958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.671958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.671958 (E_RNA) where: Base-Base interactions energy: -60.192 where: short stacking energy: -51.528 Base-Backbone interact. energy: -0.386 local terms energy: -63.093662 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -267.135866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.135866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.135866 (E_RNA) where: Base-Base interactions energy: -164.967 where: short stacking energy: -98.585 Base-Backbone interact. energy: -1.051 local terms energy: -101.117472 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -22.819 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: 273 Temperature: 0.950000 Total energy: -286.905554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.905554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.905554 (E_RNA) where: Base-Base interactions energy: -175.479 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.109 local terms energy: -111.318067 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -26.626 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -219.067219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.067219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.067219 (E_RNA) where: Base-Base interactions energy: -121.037 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.134 local terms energy: -97.896632 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -19.833 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -237.403305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.403305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.403305 (E_RNA) where: Base-Base interactions energy: -140.162 where: short stacking energy: -86.926 Base-Backbone interact. energy: -0.767 local terms energy: -96.474488 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -208.316527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.316527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.316527 (E_RNA) where: Base-Base interactions energy: -120.980 where: short stacking energy: -91.438 Base-Backbone interact. energy: 1.056 local terms energy: -88.393234 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -17.789 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -160.307704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.307704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.307704 (E_RNA) where: Base-Base interactions energy: -79.058 where: short stacking energy: -79.058 Base-Backbone interact. energy: -0.049 local terms energy: -81.201257 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -12.065 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: 273 Temperature: 1.200000 Total energy: -138.042601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.042601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.042601 (E_RNA) where: Base-Base interactions energy: -68.751 where: short stacking energy: -68.247 Base-Backbone interact. energy: -0.416 local terms energy: -68.875509 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -6.233 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -150.796826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.796826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.796826 (E_RNA) where: Base-Base interactions energy: -71.485 where: short stacking energy: -70.719 Base-Backbone interact. energy: -0.131 local terms energy: -79.180246 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -117.419803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.419803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.419803 (E_RNA) where: Base-Base interactions energy: -52.118 where: short stacking energy: -48.922 Base-Backbone interact. energy: 1.554 local terms energy: -66.856048 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -147.979801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.979801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.979801 (E_RNA) where: Base-Base interactions energy: -70.151 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.528 local terms energy: -77.300372 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -8.943 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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -293.109819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.109819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.109819 (E_RNA) where: Base-Base interactions energy: -185.236 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.733 local terms energy: -107.140219 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -24.350 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -256.131207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.131207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.131207 (E_RNA) where: Base-Base interactions energy: -157.047 where: short stacking energy: -96.664 Base-Backbone interact. energy: -1.034 local terms energy: -98.050348 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -22.199 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -245.228488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.228488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.228488 (E_RNA) where: Base-Base interactions energy: -146.408 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.802 local terms energy: -98.018439 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -223.855129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.855129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.855129 (E_RNA) where: Base-Base interactions energy: -129.399 where: short stacking energy: -86.270 Base-Backbone interact. energy: -0.570 local terms energy: -93.886060 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -203.661458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.661458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.661458 (E_RNA) where: Base-Base interactions energy: -116.335 where: short stacking energy: -73.225 Base-Backbone interact. energy: -0.022 local terms energy: -87.304652 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -161.789447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.789447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.789447 (E_RNA) where: Base-Base interactions energy: -80.161 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.136 local terms energy: -81.492811 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -136.252471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.252471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.252471 (E_RNA) where: Base-Base interactions energy: -58.797 where: short stacking energy: -41.176 Base-Backbone interact. energy: -0.047 local terms energy: -77.408249 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -3.787 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: 274 Temperature: 1.250000 Total energy: -132.113681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.113681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.113681 (E_RNA) where: Base-Base interactions energy: -54.886 where: short stacking energy: -52.671 Base-Backbone interact. energy: -0.145 local terms energy: -77.082719 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -5.346 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -132.806278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.806278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.806278 (E_RNA) where: Base-Base interactions energy: -56.332 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.802 local terms energy: -75.672525 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -135.325902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.325902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.325902 (E_RNA) where: Base-Base interactions energy: -51.903 where: short stacking energy: -47.369 Base-Backbone interact. energy: -0.306 local terms energy: -83.116873 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -288.669080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.669080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.669080 (E_RNA) where: Base-Base interactions energy: -180.823 where: short stacking energy: -108.931 Base-Backbone interact. energy: -0.754 local terms energy: -107.091558 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -29.191 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -261.551534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.551534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.551534 (E_RNA) where: Base-Base interactions energy: -158.190 where: short stacking energy: -100.278 Base-Backbone interact. energy: -0.027 local terms energy: -103.334561 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -245.021949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.021949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.021949 (E_RNA) where: Base-Base interactions energy: -160.267 where: short stacking energy: -80.897 Base-Backbone interact. energy: -0.190 local terms energy: -84.564551 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -210.385032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.385032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.385032 (E_RNA) where: Base-Base interactions energy: -117.187 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.154 local terms energy: -93.044143 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -217.263046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.263046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.263046 (E_RNA) where: Base-Base interactions energy: -133.007 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.281 local terms energy: -83.975327 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -150.841243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.841243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.841243 (E_RNA) where: Base-Base interactions energy: -74.364 where: short stacking energy: -65.066 Base-Backbone interact. energy: -0.171 local terms energy: -76.306665 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -10.189 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -166.604015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.604015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.604015 (E_RNA) where: Base-Base interactions energy: -90.631 where: short stacking energy: -62.576 Base-Backbone interact. energy: -1.159 local terms energy: -74.814356 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -139.929784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.929784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.929784 (E_RNA) where: Base-Base interactions energy: -68.309 where: short stacking energy: -45.754 Base-Backbone interact. energy: -0.218 local terms energy: -71.403329 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -0.377 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -150.989971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.989971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.989971 (E_RNA) where: Base-Base interactions energy: -74.196 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.327 local terms energy: -76.467297 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -115.871273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.871273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.871273 (E_RNA) where: Base-Base interactions energy: -49.718 where: short stacking energy: -45.316 Base-Backbone interact. energy: -0.401 local terms energy: -65.752520 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -2.610 tors. eta vs tors. theta energy: -8.866 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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -282.810865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.810865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.810865 (E_RNA) where: Base-Base interactions energy: -180.195 where: short stacking energy: -118.590 Base-Backbone interact. energy: -0.122 local terms energy: -102.493639 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -250.976036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.976036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.976036 (E_RNA) where: Base-Base interactions energy: -152.936 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.088 local terms energy: -97.952010 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -259.057843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.057843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.057843 (E_RNA) where: Base-Base interactions energy: -164.470 where: short stacking energy: -87.872 Base-Backbone interact. energy: -1.321 local terms energy: -93.267308 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -212.352634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.352634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.352634 (E_RNA) where: Base-Base interactions energy: -116.067 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.303 local terms energy: -95.983165 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -210.218279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.218279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.218279 (E_RNA) where: Base-Base interactions energy: -114.971 where: short stacking energy: -71.043 Base-Backbone interact. energy: -1.800 local terms energy: -93.447307 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -146.865005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.865005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.865005 (E_RNA) where: Base-Base interactions energy: -69.631 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.240 local terms energy: -76.993307 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -137.205683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.205683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.205683 (E_RNA) where: Base-Base interactions energy: -68.150 where: short stacking energy: -56.884 Base-Backbone interact. energy: 0.326 local terms energy: -69.381516 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -3.849 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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -170.218098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.218098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.218098 (E_RNA) where: Base-Base interactions energy: -102.737 where: short stacking energy: -69.022 Base-Backbone interact. energy: 1.293 local terms energy: -68.774378 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -115.987195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.987195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.987195 (E_RNA) where: Base-Base interactions energy: -49.383 where: short stacking energy: -45.226 Base-Backbone interact. energy: -0.303 local terms energy: -66.301558 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -114.075525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.075525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.075525 (E_RNA) where: Base-Base interactions energy: -43.244 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.304 local terms energy: -70.528101 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -6.970 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -275.484583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.484583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.484583 (E_RNA) where: Base-Base interactions energy: -170.082 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.013 local terms energy: -105.389619 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -255.823948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.823948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.823948 (E_RNA) where: Base-Base interactions energy: -161.245 where: short stacking energy: -88.600 Base-Backbone interact. energy: -1.113 local terms energy: -93.465894 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -234.925391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.925391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.925391 (E_RNA) where: Base-Base interactions energy: -139.673 where: short stacking energy: -100.595 Base-Backbone interact. energy: -0.012 local terms energy: -95.240493 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -208.501560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.501560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.501560 (E_RNA) where: Base-Base interactions energy: -122.659 where: short stacking energy: -93.076 Base-Backbone interact. energy: -0.340 local terms energy: -85.503010 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -11.966 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -210.298677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.298677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.298677 (E_RNA) where: Base-Base interactions energy: -123.454 where: short stacking energy: -69.600 Base-Backbone interact. energy: -0.028 local terms energy: -86.816875 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -16.111 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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -184.756783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.756783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.756783 (E_RNA) where: Base-Base interactions energy: -106.710 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.022 local terms energy: -78.024666 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -16.800 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -150.523207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.523207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.523207 (E_RNA) where: Base-Base interactions energy: -83.216 where: short stacking energy: -60.897 Base-Backbone interact. energy: -0.053 local terms energy: -67.254297 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -173.392976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.392976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.392976 (E_RNA) where: Base-Base interactions energy: -99.372 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.175 local terms energy: -73.846287 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -117.454181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.454181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.454181 (E_RNA) where: Base-Base interactions energy: -54.016 where: short stacking energy: -49.992 Base-Backbone interact. energy: -0.306 local terms energy: -63.132716 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -111.412823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.412823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.412823 (E_RNA) where: Base-Base interactions energy: -41.735 where: short stacking energy: -37.006 Base-Backbone interact. energy: 0.641 local terms energy: -70.318674 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -9.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -297.311736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.311736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.311736 (E_RNA) where: Base-Base interactions energy: -190.951 where: short stacking energy: -117.894 Base-Backbone interact. energy: -0.000 local terms energy: -106.360212 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -274.758077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.758077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.758077 (E_RNA) where: Base-Base interactions energy: -176.101 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.537 local terms energy: -98.120415 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -234.808695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.808695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.808695 (E_RNA) where: Base-Base interactions energy: -139.821 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.644 local terms energy: -94.343328 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -218.442936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.442936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.442936 (E_RNA) where: Base-Base interactions energy: -122.150 where: short stacking energy: -96.743 Base-Backbone interact. energy: -0.752 local terms energy: -95.540792 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -223.056531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.056531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.056531 (E_RNA) where: Base-Base interactions energy: -135.567 where: short stacking energy: -86.052 Base-Backbone interact. energy: -0.049 local terms energy: -87.440023 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.163 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -183.036861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.036861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.036861 (E_RNA) where: Base-Base interactions energy: -96.057 where: short stacking energy: -57.040 Base-Backbone interact. energy: -2.136 local terms energy: -84.844123 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -139.182184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.182184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.182184 (E_RNA) where: Base-Base interactions energy: -52.079 where: short stacking energy: -51.762 Base-Backbone interact. energy: 0.745 local terms energy: -87.848111 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -138.455563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.455563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.455563 (E_RNA) where: Base-Base interactions energy: -51.491 where: short stacking energy: -42.600 Base-Backbone interact. energy: 0.187 local terms energy: -87.152323 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -13.432 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -132.332016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.332016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.332016 (E_RNA) where: Base-Base interactions energy: -57.601 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.343 local terms energy: -74.388766 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -2.608 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: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -108.170428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.170428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.170428 (E_RNA) where: Base-Base interactions energy: -38.115 where: short stacking energy: -38.115 Base-Backbone interact. energy: 0.075 local terms energy: -70.130556 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -308.433903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.433903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.433903 (E_RNA) where: Base-Base interactions energy: -197.190 where: short stacking energy: -133.291 Base-Backbone interact. energy: -0.004 local terms energy: -111.240326 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -274.030675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.030675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.030675 (E_RNA) where: Base-Base interactions energy: -171.534 where: short stacking energy: -105.167 Base-Backbone interact. energy: -0.626 local terms energy: -101.870588 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -245.360806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.360806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.360806 (E_RNA) where: Base-Base interactions energy: -139.048 where: short stacking energy: -98.603 Base-Backbone interact. energy: 0.688 local terms energy: -107.000429 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.609 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -219.080350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.080350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.080350 (E_RNA) where: Base-Base interactions energy: -127.170 where: short stacking energy: -88.277 Base-Backbone interact. energy: -0.719 local terms energy: -91.191595 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -200.804291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.804291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.804291 (E_RNA) where: Base-Base interactions energy: -118.452 where: short stacking energy: -78.497 Base-Backbone interact. energy: -0.148 local terms energy: -82.204080 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -198.757002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.757002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.757002 (E_RNA) where: Base-Base interactions energy: -115.919 where: short stacking energy: -71.399 Base-Backbone interact. energy: -0.146 local terms energy: -82.691782 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -139.997655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.997655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.997655 (E_RNA) where: Base-Base interactions energy: -54.907 where: short stacking energy: -54.201 Base-Backbone interact. energy: 1.110 local terms energy: -86.200566 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -9.127 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -136.527998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.527998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.527998 (E_RNA) where: Base-Base interactions energy: -57.770 where: short stacking energy: -52.249 Base-Backbone interact. energy: -0.005 local terms energy: -78.753690 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -11.721 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -120.409359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.409359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.409359 (E_RNA) where: Base-Base interactions energy: -51.016 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.578 local terms energy: -68.815577 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -115.833172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.833172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.833172 (E_RNA) where: Base-Base interactions energy: -44.923 where: short stacking energy: -41.812 Base-Backbone interact. energy: -0.328 local terms energy: -70.582102 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -288.547071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.547071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.547071 (E_RNA) where: Base-Base interactions energy: -177.185 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.870 local terms energy: -110.492215 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -29.839 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -272.274388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.274388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.274388 (E_RNA) where: Base-Base interactions energy: -174.411 where: short stacking energy: -115.792 Base-Backbone interact. energy: -0.280 local terms energy: -97.582760 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -25.588 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: 280 Temperature: 1.000000 Total energy: -233.714935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.714935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.714935 (E_RNA) where: Base-Base interactions energy: -147.845 where: short stacking energy: -89.991 Base-Backbone interact. energy: -0.439 local terms energy: -85.431324 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -220.349261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.349261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.349261 (E_RNA) where: Base-Base interactions energy: -130.075 where: short stacking energy: -85.779 Base-Backbone interact. energy: -0.020 local terms energy: -90.253670 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -207.570214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.570214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.570214 (E_RNA) where: Base-Base interactions energy: -117.224 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.010 local terms energy: -90.336661 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -173.651449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.651449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.651449 (E_RNA) where: Base-Base interactions energy: -97.527 where: short stacking energy: -56.123 Base-Backbone interact. energy: -1.137 local terms energy: -74.987919 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -137.782787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.782787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.782787 (E_RNA) where: Base-Base interactions energy: -60.499 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.167 local terms energy: -77.116479 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -129.610221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.610221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.610221 (E_RNA) where: Base-Base interactions energy: -58.410 where: short stacking energy: -38.381 Base-Backbone interact. energy: -0.192 local terms energy: -71.008371 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -126.044514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.044514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.044514 (E_RNA) where: Base-Base interactions energy: -46.166 where: short stacking energy: -38.440 Base-Backbone interact. energy: 0.031 local terms energy: -79.909861 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -111.296580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.296580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.296580 (E_RNA) where: Base-Base interactions energy: -50.930 where: short stacking energy: -36.748 Base-Backbone interact. energy: 3.243 local terms energy: -63.609268 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -296.645173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.645173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.645173 (E_RNA) where: Base-Base interactions energy: -180.191 where: short stacking energy: -107.418 Base-Backbone interact. energy: 0.049 local terms energy: -116.503232 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -301.195611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.195611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.195611 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.004 local terms energy: -105.968997 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -249.807823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.807823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.807823 (E_RNA) where: Base-Base interactions energy: -155.195 where: short stacking energy: -99.937 Base-Backbone interact. energy: -0.057 local terms energy: -94.556044 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -22.858 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: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -204.177293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.177293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.177293 (E_RNA) where: Base-Base interactions energy: -114.648 where: short stacking energy: -82.292 Base-Backbone interact. energy: -0.244 local terms energy: -89.285589 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -225.488175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.488175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.488175 (E_RNA) where: Base-Base interactions energy: -136.941 where: short stacking energy: -91.876 Base-Backbone interact. energy: -0.109 local terms energy: -88.438161 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -16.432 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -215.240317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.240317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.240317 (E_RNA) where: Base-Base interactions energy: -119.714 where: short stacking energy: -76.076 Base-Backbone interact. energy: -0.158 local terms energy: -95.367765 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -149.255186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.255186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.255186 (E_RNA) where: Base-Base interactions energy: -79.080 where: short stacking energy: -68.094 Base-Backbone interact. energy: -2.299 local terms energy: -67.876194 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -130.296604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.296604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.296604 (E_RNA) where: Base-Base interactions energy: -55.187 where: short stacking energy: -55.187 Base-Backbone interact. energy: -0.299 local terms energy: -74.811044 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -114.137097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.137097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.137097 (E_RNA) where: Base-Base interactions energy: -52.734 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.109 local terms energy: -61.294042 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -5.486 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -119.167475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.167475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.167475 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -42.360 Base-Backbone interact. energy: 3.721 local terms energy: -56.488111 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -297.881409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.881409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.881409 (E_RNA) where: Base-Base interactions energy: -183.787 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.557 local terms energy: -113.537313 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -290.721198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.721198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.721198 (E_RNA) where: Base-Base interactions energy: -177.553 where: short stacking energy: -108.350 Base-Backbone interact. energy: 0.170 local terms energy: -113.338600 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -30.952 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: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -242.707531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.707531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.707531 (E_RNA) where: Base-Base interactions energy: -145.317 where: short stacking energy: -104.409 Base-Backbone interact. energy: -0.009 local terms energy: -97.381233 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -223.640287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.640287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.640287 (E_RNA) where: Base-Base interactions energy: -133.992 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.214 local terms energy: -89.434577 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -239.090020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.090020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.090020 (E_RNA) where: Base-Base interactions energy: -139.707 where: short stacking energy: -104.325 Base-Backbone interact. energy: 0.097 local terms energy: -99.479231 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -186.924690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.924690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.924690 (E_RNA) where: Base-Base interactions energy: -106.127 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.396 local terms energy: -80.401040 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -11.792 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: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -136.721488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.721488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.721488 (E_RNA) where: Base-Base interactions energy: -66.596 where: short stacking energy: -52.260 Base-Backbone interact. energy: 0.028 local terms energy: -70.153147 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -133.293392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.293392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.293392 (E_RNA) where: Base-Base interactions energy: -61.816 where: short stacking energy: -59.498 Base-Backbone interact. energy: -0.461 local terms energy: -71.015968 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -116.125115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.125115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.125115 (E_RNA) where: Base-Base interactions energy: -51.453 where: short stacking energy: -48.349 Base-Backbone interact. energy: -0.250 local terms energy: -64.422017 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -9.087 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -111.056307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.056307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.056307 (E_RNA) where: Base-Base interactions energy: -51.151 where: short stacking energy: -43.853 Base-Backbone interact. energy: 0.067 local terms energy: -59.972690 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -297.274706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.274706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.274706 (E_RNA) where: Base-Base interactions energy: -187.465 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.050 local terms energy: -109.760342 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -229.450712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.450712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.450712 (E_RNA) where: Base-Base interactions energy: -135.597 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.369 local terms energy: -93.484811 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -17.706 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: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -276.296419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.296419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.296419 (E_RNA) where: Base-Base interactions energy: -178.745 where: short stacking energy: -108.922 Base-Backbone interact. energy: 0.712 local terms energy: -98.263325 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -233.023512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.023512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.023512 (E_RNA) where: Base-Base interactions energy: -137.510 where: short stacking energy: -91.477 Base-Backbone interact. energy: -1.258 local terms energy: -94.255137 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -212.916984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.916984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.916984 (E_RNA) where: Base-Base interactions energy: -120.071 where: short stacking energy: -85.394 Base-Backbone interact. energy: -0.155 local terms energy: -92.690418 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -192.915815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.915815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.915815 (E_RNA) where: Base-Base interactions energy: -111.486 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.697 local terms energy: -80.733629 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -14.278 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: 283 Temperature: 1.200000 Total energy: -156.314587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.314587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.314587 (E_RNA) where: Base-Base interactions energy: -76.772 where: short stacking energy: -41.620 Base-Backbone interact. energy: 0.830 local terms energy: -80.371868 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -128.794239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.794239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.794239 (E_RNA) where: Base-Base interactions energy: -53.173 where: short stacking energy: -53.173 Base-Backbone interact. energy: -0.123 local terms energy: -75.498864 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -4.090 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -131.423123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.423123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.423123 (E_RNA) where: Base-Base interactions energy: -75.508 where: short stacking energy: -46.243 Base-Backbone interact. energy: -0.593 local terms energy: -55.321785 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -7.903 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: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -117.942199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.942199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.942199 (E_RNA) where: Base-Base interactions energy: -53.830 where: short stacking energy: -53.830 Base-Backbone interact. energy: 0.595 local terms energy: -64.707622 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: 1.363 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: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -295.960064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.960064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.960064 (E_RNA) where: Base-Base interactions energy: -184.850 where: short stacking energy: -114.401 Base-Backbone interact. energy: -1.099 local terms energy: -110.011218 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -231.426674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.426674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.426674 (E_RNA) where: Base-Base interactions energy: -145.311 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.004 local terms energy: -86.111091 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -242.715068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.715068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.715068 (E_RNA) where: Base-Base interactions energy: -139.360 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.959 local terms energy: -102.395353 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -18.958 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: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -268.727753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.727753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.727753 (E_RNA) where: Base-Base interactions energy: -163.821 where: short stacking energy: -96.646 Base-Backbone interact. energy: -0.640 local terms energy: -104.267024 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -25.781 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -206.387279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.387279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.387279 (E_RNA) where: Base-Base interactions energy: -127.593 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.569 local terms energy: -78.225125 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -195.554313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.554313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.554313 (E_RNA) where: Base-Base interactions energy: -110.494 where: short stacking energy: -71.343 Base-Backbone interact. energy: -0.235 local terms energy: -84.824585 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -165.774726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.774726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.774726 (E_RNA) where: Base-Base interactions energy: -87.944 where: short stacking energy: -68.732 Base-Backbone interact. energy: -0.506 local terms energy: -77.325144 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -14.127 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: 284 Temperature: 1.250000 Total energy: -129.891781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.891781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.891781 (E_RNA) where: Base-Base interactions energy: -61.900 where: short stacking energy: -56.612 Base-Backbone interact. energy: -0.021 local terms energy: -67.970632 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -130.819540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.819540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.819540 (E_RNA) where: Base-Base interactions energy: -69.210 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.941 local terms energy: -60.668903 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: 3.604 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: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -106.922231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.922231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.922231 (E_RNA) where: Base-Base interactions energy: -45.082 where: short stacking energy: -45.082 Base-Backbone interact. energy: -0.119 local terms energy: -61.721433 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -303.348710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.348710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.348710 (E_RNA) where: Base-Base interactions energy: -194.309 where: short stacking energy: -126.850 Base-Backbone interact. energy: -0.612 local terms energy: -108.427448 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -249.967377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.967377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.967377 (E_RNA) where: Base-Base interactions energy: -147.513 where: short stacking energy: -115.110 Base-Backbone interact. energy: -0.101 local terms energy: -102.353553 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -27.454 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -267.340910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.340910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.340910 (E_RNA) where: Base-Base interactions energy: -161.634 where: short stacking energy: -100.711 Base-Backbone interact. energy: -0.965 local terms energy: -104.742084 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -25.711 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -261.720744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.720744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.720744 (E_RNA) where: Base-Base interactions energy: -157.058 where: short stacking energy: -85.836 Base-Backbone interact. energy: -0.618 local terms energy: -104.045193 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -21.350 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -197.256626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.256626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.256626 (E_RNA) where: Base-Base interactions energy: -110.626 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.321 local terms energy: -86.310241 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -14.699 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -181.533632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.533632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.533632 (E_RNA) where: Base-Base interactions energy: -101.802 where: short stacking energy: -66.893 Base-Backbone interact. energy: -0.044 local terms energy: -79.686935 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -16.092 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -188.084261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.084261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.084261 (E_RNA) where: Base-Base interactions energy: -105.451 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.318 local terms energy: -82.314627 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -126.942573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.942573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.942573 (E_RNA) where: Base-Base interactions energy: -62.433 where: short stacking energy: -57.323 Base-Backbone interact. energy: -0.175 local terms energy: -64.334090 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -117.787370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.787370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.787370 (E_RNA) where: Base-Base interactions energy: -48.525 where: short stacking energy: -48.467 Base-Backbone interact. energy: 0.523 local terms energy: -69.784833 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -123.670187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.670187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.670187 (E_RNA) where: Base-Base interactions energy: -51.026 where: short stacking energy: -51.026 Base-Backbone interact. energy: -0.153 local terms energy: -72.491782 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -310.549106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.549106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.549106 (E_RNA) where: Base-Base interactions energy: -196.548 where: short stacking energy: -123.627 Base-Backbone interact. energy: -0.243 local terms energy: -113.758141 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -244.714978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.714978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.714978 (E_RNA) where: Base-Base interactions energy: -145.732 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.001 local terms energy: -98.981370 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -26.943 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -288.332661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.332661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.332661 (E_RNA) where: Base-Base interactions energy: -190.231 where: short stacking energy: -112.844 Base-Backbone interact. energy: 0.335 local terms energy: -98.435944 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -225.842857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.842857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.842857 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -88.553 Base-Backbone interact. energy: -0.205 local terms energy: -87.643467 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -200.376614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.376614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.376614 (E_RNA) where: Base-Base interactions energy: -120.949 where: short stacking energy: -79.625 Base-Backbone interact. energy: -1.210 local terms energy: -78.217220 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -15.792 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -152.340414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.340414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.340414 (E_RNA) where: Base-Base interactions energy: -75.193 where: short stacking energy: -61.858 Base-Backbone interact. energy: 0.466 local terms energy: -77.614039 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -134.317835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.317835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.317835 (E_RNA) where: Base-Base interactions energy: -56.487 where: short stacking energy: -54.524 Base-Backbone interact. energy: -0.401 local terms energy: -77.429688 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -164.604067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.604067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.604067 (E_RNA) where: Base-Base interactions energy: -94.124 where: short stacking energy: -68.121 Base-Backbone interact. energy: 1.329 local terms energy: -71.808641 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -128.378092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.378092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.378092 (E_RNA) where: Base-Base interactions energy: -57.797 where: short stacking energy: -57.676 Base-Backbone interact. energy: 0.492 local terms energy: -71.073338 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -103.344900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.344900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.344900 (E_RNA) where: Base-Base interactions energy: -41.023 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.265 local terms energy: -62.057510 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -1.291 tors. eta vs tors. theta energy: -7.997 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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -301.002378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.002378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.002378 (E_RNA) where: Base-Base interactions energy: -191.843 where: short stacking energy: -127.598 Base-Backbone interact. energy: -0.039 local terms energy: -109.119662 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -279.790918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.790918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.790918 (E_RNA) where: Base-Base interactions energy: -178.966 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.353 local terms energy: -100.472476 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -23.907 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: 287 Temperature: 1.000000 Total energy: -211.420729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.420729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.420729 (E_RNA) where: Base-Base interactions energy: -125.118 where: short stacking energy: -99.358 Base-Backbone interact. energy: -0.099 local terms energy: -86.203248 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -225.490565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.490565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.490565 (E_RNA) where: Base-Base interactions energy: -133.161 where: short stacking energy: -92.066 Base-Backbone interact. energy: -0.759 local terms energy: -91.569654 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -16.517 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -200.702514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.702514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.702514 (E_RNA) where: Base-Base interactions energy: -113.426 where: short stacking energy: -88.747 Base-Backbone interact. energy: -0.005 local terms energy: -87.271405 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -149.727374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.727374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.727374 (E_RNA) where: Base-Base interactions energy: -69.378 where: short stacking energy: -61.394 Base-Backbone interact. energy: -1.070 local terms energy: -79.279548 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -9.313 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -141.049688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.049688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.049688 (E_RNA) where: Base-Base interactions energy: -61.069 where: short stacking energy: -56.753 Base-Backbone interact. energy: -0.110 local terms energy: -79.871070 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -140.226579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.226579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.226579 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.183 local terms energy: -76.954437 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -8.979 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -112.525872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.525872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.525872 (E_RNA) where: Base-Base interactions energy: -53.504 where: short stacking energy: -47.271 Base-Backbone interact. energy: 0.106 local terms energy: -59.128471 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -9.214 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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -107.244298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.244298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.244298 (E_RNA) where: Base-Base interactions energy: -39.085 where: short stacking energy: -39.085 Base-Backbone interact. energy: -0.405 local terms energy: -67.755133 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: 0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -291.957458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.957458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.957458 (E_RNA) where: Base-Base interactions energy: -190.993 where: short stacking energy: -125.273 Base-Backbone interact. energy: -0.011 local terms energy: -100.953146 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -277.036921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.036921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.036921 (E_RNA) where: Base-Base interactions energy: -168.549 where: short stacking energy: -111.790 Base-Backbone interact. energy: -0.148 local terms energy: -108.339560 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -237.637982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.637982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.637982 (E_RNA) where: Base-Base interactions energy: -127.037 where: short stacking energy: -95.868 Base-Backbone interact. energy: -0.508 local terms energy: -110.093150 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -216.809853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.809853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.809853 (E_RNA) where: Base-Base interactions energy: -122.127 where: short stacking energy: -86.503 Base-Backbone interact. energy: -0.010 local terms energy: -94.673462 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -196.318824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.318824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.318824 (E_RNA) where: Base-Base interactions energy: -107.792 where: short stacking energy: -82.733 Base-Backbone interact. energy: -0.415 local terms energy: -88.111852 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -137.610377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.610377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.610377 (E_RNA) where: Base-Base interactions energy: -73.144 where: short stacking energy: -70.222 Base-Backbone interact. energy: -0.363 local terms energy: -64.103524 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -6.189 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -142.491008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.491008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.491008 (E_RNA) where: Base-Base interactions energy: -76.512 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.242 local terms energy: -65.737186 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -13.962 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -149.804906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.804906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.804906 (E_RNA) where: Base-Base interactions energy: -68.073 where: short stacking energy: -66.857 Base-Backbone interact. energy: -0.118 local terms energy: -81.613117 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -17.443 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -118.580648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.580648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.580648 (E_RNA) where: Base-Base interactions energy: -50.389 where: short stacking energy: -45.562 Base-Backbone interact. energy: -0.074 local terms energy: -68.117401 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -5.469 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: 288 Temperature: 1.350000 Total energy: -116.028622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.028622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.028622 (E_RNA) where: Base-Base interactions energy: -43.722 where: short stacking energy: -43.722 Base-Backbone interact. energy: -0.200 local terms energy: -72.106035 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -5.741 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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -285.680863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.680863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.680863 (E_RNA) where: Base-Base interactions energy: -176.265 where: short stacking energy: -115.813 Base-Backbone interact. energy: -1.195 local terms energy: -108.221541 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -33.418 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: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -287.078037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.078037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.078037 (E_RNA) where: Base-Base interactions energy: -180.558 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.308 local terms energy: -106.211693 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -228.950225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.950225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.950225 (E_RNA) where: Base-Base interactions energy: -137.355 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.016 local terms energy: -91.578884 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -226.751584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.751584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.751584 (E_RNA) where: Base-Base interactions energy: -132.506 where: short stacking energy: -86.042 Base-Backbone interact. energy: -0.024 local terms energy: -94.222014 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -211.104923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.104923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.104923 (E_RNA) where: Base-Base interactions energy: -121.140 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.719 local terms energy: -89.245791 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -161.303440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.303440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.303440 (E_RNA) where: Base-Base interactions energy: -89.043 where: short stacking energy: -57.082 Base-Backbone interact. energy: -0.332 local terms energy: -71.928501 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -148.172218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.172218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.172218 (E_RNA) where: Base-Base interactions energy: -63.849 where: short stacking energy: -63.727 Base-Backbone interact. energy: -0.154 local terms energy: -84.168948 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -119.841375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.841375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.841375 (E_RNA) where: Base-Base interactions energy: -44.896 where: short stacking energy: -44.159 Base-Backbone interact. energy: -0.613 local terms energy: -74.332629 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -117.645029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.645029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.645029 (E_RNA) where: Base-Base interactions energy: -53.182 where: short stacking energy: -43.182 Base-Backbone interact. energy: -0.815 local terms energy: -63.647854 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -3.651 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -122.313523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.313523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.313523 (E_RNA) where: Base-Base interactions energy: -54.303 where: short stacking energy: -46.446 Base-Backbone interact. energy: -0.216 local terms energy: -67.794781 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -293.266248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.266248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.266248 (E_RNA) where: Base-Base interactions energy: -176.555 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.962 local terms energy: -115.749130 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -284.822857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.822857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.822857 (E_RNA) where: Base-Base interactions energy: -179.738 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.712 local terms energy: -104.372856 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -29.120 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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -231.496925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.496925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.496925 (E_RNA) where: Base-Base interactions energy: -140.784 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.266 local terms energy: -90.446370 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -15.476 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -231.934711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.934711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.934711 (E_RNA) where: Base-Base interactions energy: -130.895 where: short stacking energy: -86.861 Base-Backbone interact. energy: -1.078 local terms energy: -99.962081 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -153.911265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.911265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.911265 (E_RNA) where: Base-Base interactions energy: -73.671 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.043 local terms energy: -80.197546 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -232.546501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.546501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.546501 (E_RNA) where: Base-Base interactions energy: -136.540 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.324 local terms energy: -95.682312 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -148.661019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.661019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.661019 (E_RNA) where: Base-Base interactions energy: -68.523 where: short stacking energy: -68.523 Base-Backbone interact. energy: -0.179 local terms energy: -79.958538 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -13.729 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: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -133.137719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.137719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.137719 (E_RNA) where: Base-Base interactions energy: -56.727 where: short stacking energy: -56.727 Base-Backbone interact. energy: -0.611 local terms energy: -75.800013 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -8.375 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -143.724882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.724882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.724882 (E_RNA) where: Base-Base interactions energy: -59.996 where: short stacking energy: -58.016 Base-Backbone interact. energy: -0.319 local terms energy: -83.410033 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -113.074735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.074735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.074735 (E_RNA) where: Base-Base interactions energy: -45.246 where: short stacking energy: -46.661 Base-Backbone interact. energy: -0.189 local terms energy: -67.640201 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -9.572 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -288.019260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.019260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.019260 (E_RNA) where: Base-Base interactions energy: -177.592 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.003 local terms energy: -110.424876 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -26.418 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: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -291.183250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.183250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.183250 (E_RNA) where: Base-Base interactions energy: -176.447 where: short stacking energy: -116.026 Base-Backbone interact. energy: 0.002 local terms energy: -114.739066 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -29.320 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -232.587425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.587425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.587425 (E_RNA) where: Base-Base interactions energy: -140.066 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.285 local terms energy: -92.236580 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -14.430 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: 291 Temperature: 1.050000 Total energy: -216.478004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.478004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.478004 (E_RNA) where: Base-Base interactions energy: -121.701 where: short stacking energy: -86.336 Base-Backbone interact. energy: -1.631 local terms energy: -93.145204 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -21.828 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: 291 Temperature: 1.100000 Total energy: -169.025245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.025245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.025245 (E_RNA) where: Base-Base interactions energy: -73.910 where: short stacking energy: -73.910 Base-Backbone interact. energy: 0.126 local terms energy: -95.241390 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -15.866 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -228.017935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.017935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.017935 (E_RNA) where: Base-Base interactions energy: -130.550 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.033 local terms energy: -97.434357 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -143.720664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.720664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.720664 (E_RNA) where: Base-Base interactions energy: -67.849 where: short stacking energy: -64.538 Base-Backbone interact. energy: -0.236 local terms energy: -75.635741 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -130.964219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.964219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.964219 (E_RNA) where: Base-Base interactions energy: -59.765 where: short stacking energy: -59.865 Base-Backbone interact. energy: -0.225 local terms energy: -70.974300 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -139.032898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.032898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.032898 (E_RNA) where: Base-Base interactions energy: -71.555 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.036 local terms energy: -67.441879 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -6.021 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -115.897836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.897836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.897836 (E_RNA) where: Base-Base interactions energy: -42.179 where: short stacking energy: -41.880 Base-Backbone interact. energy: -0.062 local terms energy: -73.657529 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -279.000796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.000796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.000796 (E_RNA) where: Base-Base interactions energy: -172.087 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.099 local terms energy: -106.814328 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -31.682 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: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -287.834230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.834230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.834230 (E_RNA) where: Base-Base interactions energy: -179.968 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.934 local terms energy: -106.931370 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -29.935 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -207.707642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.707642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.707642 (E_RNA) where: Base-Base interactions energy: -112.778 where: short stacking energy: -85.863 Base-Backbone interact. energy: 0.606 local terms energy: -95.535457 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -203.886714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.886714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.886714 (E_RNA) where: Base-Base interactions energy: -123.938 where: short stacking energy: -70.492 Base-Backbone interact. energy: 0.268 local terms energy: -80.216738 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -192.207207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.207207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.207207 (E_RNA) where: Base-Base interactions energy: -110.987 where: short stacking energy: -76.825 Base-Backbone interact. energy: 0.382 local terms energy: -81.602066 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -151.195830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.195830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.195830 (E_RNA) where: Base-Base interactions energy: -81.892 where: short stacking energy: -68.622 Base-Backbone interact. energy: 2.282 local terms energy: -71.585969 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -178.826803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.826803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.826803 (E_RNA) where: Base-Base interactions energy: -99.377 where: short stacking energy: -69.208 Base-Backbone interact. energy: -0.101 local terms energy: -79.348887 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -123.175707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.175707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.175707 (E_RNA) where: Base-Base interactions energy: -51.149 where: short stacking energy: -46.031 Base-Backbone interact. energy: 0.049 local terms energy: -72.075454 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -3.350 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -130.894886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.894886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.894886 (E_RNA) where: Base-Base interactions energy: -58.531 where: short stacking energy: -58.531 Base-Backbone interact. energy: -0.101 local terms energy: -72.262485 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -5.454 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -132.215975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.215975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.215975 (E_RNA) where: Base-Base interactions energy: -60.334 where: short stacking energy: -59.343 Base-Backbone interact. energy: -0.133 local terms energy: -71.749542 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -283.681153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.681153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.681153 (E_RNA) where: Base-Base interactions energy: -172.607 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.530 local terms energy: -110.544335 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -15.602 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -276.563565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.563565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.563565 (E_RNA) where: Base-Base interactions energy: -169.108 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.004 local terms energy: -107.452537 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -215.721673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.721673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.721673 (E_RNA) where: Base-Base interactions energy: -119.155 where: short stacking energy: -77.166 Base-Backbone interact. energy: -0.201 local terms energy: -96.365392 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -16.986 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -202.817995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.817995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.817995 (E_RNA) where: Base-Base interactions energy: -116.113 where: short stacking energy: -86.452 Base-Backbone interact. energy: 1.093 local terms energy: -87.797703 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -12.069 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -198.234068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.234068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.234068 (E_RNA) where: Base-Base interactions energy: -105.279 where: short stacking energy: -74.021 Base-Backbone interact. energy: -0.113 local terms energy: -92.842051 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -18.897 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -172.457659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.457659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.457659 (E_RNA) where: Base-Base interactions energy: -93.844 where: short stacking energy: -59.355 Base-Backbone interact. energy: -0.198 local terms energy: -78.416193 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -8.082 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -149.345010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.345010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.345010 (E_RNA) where: Base-Base interactions energy: -74.260 where: short stacking energy: -59.379 Base-Backbone interact. energy: -1.454 local terms energy: -73.631297 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -124.755761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.755761 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -48.713 Base-Backbone interact. energy: -0.176 local terms energy: -66.994167 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -122.164793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.164793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.164793 (E_RNA) where: Base-Base interactions energy: -55.605 where: short stacking energy: -44.403 Base-Backbone interact. energy: -0.153 local terms energy: -66.407054 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -119.287520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.287520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.287520 (E_RNA) where: Base-Base interactions energy: -44.246 where: short stacking energy: -38.723 Base-Backbone interact. energy: -0.193 local terms energy: -74.848637 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -2.136 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -279.749846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.749846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.749846 (E_RNA) where: Base-Base interactions energy: -175.234 where: short stacking energy: -105.628 Base-Backbone interact. energy: -0.150 local terms energy: -104.365207 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -28.307 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: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -265.198692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.198692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.198692 (E_RNA) where: Base-Base interactions energy: -158.543 where: short stacking energy: -109.944 Base-Backbone interact. energy: -1.148 local terms energy: -105.507369 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -26.923 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -230.792054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.792054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.792054 (E_RNA) where: Base-Base interactions energy: -131.970 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.800 local terms energy: -98.021630 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -20.982 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -210.765063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.765063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.765063 (E_RNA) where: Base-Base interactions energy: -118.817 where: short stacking energy: -87.776 Base-Backbone interact. energy: -0.193 local terms energy: -91.754860 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -18.789 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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -182.937310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.937310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.937310 (E_RNA) where: Base-Base interactions energy: -101.364 where: short stacking energy: -69.417 Base-Backbone interact. energy: 0.603 local terms energy: -82.176197 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -154.925380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.925380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.925380 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -62.346 Base-Backbone interact. energy: -0.236 local terms energy: -73.769397 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -140.659920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.659920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.659920 (E_RNA) where: Base-Base interactions energy: -70.991 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.197 local terms energy: -69.471810 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -153.877242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.877242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.877242 (E_RNA) where: Base-Base interactions energy: -77.571 where: short stacking energy: -65.250 Base-Backbone interact. energy: -0.096 local terms energy: -76.210272 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -115.156548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.156548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.156548 (E_RNA) where: Base-Base interactions energy: -46.169 where: short stacking energy: -46.269 Base-Backbone interact. energy: -0.132 local terms energy: -68.855459 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -2.330 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: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -120.915886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.915886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.915886 (E_RNA) where: Base-Base interactions energy: -51.311 where: short stacking energy: -51.311 Base-Backbone interact. energy: -0.568 local terms energy: -69.036426 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -288.401714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.401714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.401714 (E_RNA) where: Base-Base interactions energy: -184.513 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.527 local terms energy: -103.361349 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -275.062242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.062242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.062242 (E_RNA) where: Base-Base interactions energy: -175.689 where: short stacking energy: -107.371 Base-Backbone interact. energy: -0.590 local terms energy: -98.783408 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -23.903 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -229.970822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.970822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.970822 (E_RNA) where: Base-Base interactions energy: -133.519 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.179 local terms energy: -96.272850 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -204.275099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.275099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.275099 (E_RNA) where: Base-Base interactions energy: -120.073 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.061 local terms energy: -84.141252 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -199.977123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.977123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.977123 (E_RNA) where: Base-Base interactions energy: -110.038 where: short stacking energy: -80.409 Base-Backbone interact. energy: 0.119 local terms energy: -90.058235 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -16.524 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: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -141.898281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.898281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.898281 (E_RNA) where: Base-Base interactions energy: -77.642 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.399 local terms energy: -63.856757 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -10.209 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -10.859 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -155.641895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.641895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.641895 (E_RNA) where: Base-Base interactions energy: -73.708 where: short stacking energy: -69.630 Base-Backbone interact. energy: 0.987 local terms energy: -82.920934 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -151.246255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.246255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.246255 (E_RNA) where: Base-Base interactions energy: -75.963 where: short stacking energy: -60.656 Base-Backbone interact. energy: -0.526 local terms energy: -74.757988 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -122.410377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.410377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.410377 (E_RNA) where: Base-Base interactions energy: -62.822 where: short stacking energy: -45.070 Base-Backbone interact. energy: 2.414 local terms energy: -62.002803 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -109.891948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.891948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.891948 (E_RNA) where: Base-Base interactions energy: -43.173 where: short stacking energy: -43.018 Base-Backbone interact. energy: -0.153 local terms energy: -66.565956 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -6.416 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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -305.745425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.745425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.745425 (E_RNA) where: Base-Base interactions energy: -190.807 where: short stacking energy: -122.815 Base-Backbone interact. energy: -1.790 local terms energy: -113.148134 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -32.792 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -275.264764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.264764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.264764 (E_RNA) where: Base-Base interactions energy: -176.116 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.485 local terms energy: -98.663838 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -237.592460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.592460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.592460 (E_RNA) where: Base-Base interactions energy: -142.350 where: short stacking energy: -103.574 Base-Backbone interact. energy: -0.105 local terms energy: -95.137472 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -216.458162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.458162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.458162 (E_RNA) where: Base-Base interactions energy: -125.175 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.216 local terms energy: -91.066169 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -192.839529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.839529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.839529 (E_RNA) where: Base-Base interactions energy: -108.158 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.150 local terms energy: -84.530996 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -146.886710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.886710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.886710 (E_RNA) where: Base-Base interactions energy: -67.190 where: short stacking energy: -65.746 Base-Backbone interact. energy: -0.201 local terms energy: -79.495629 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -10.879 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: 296 Temperature: 1.200000 Total energy: -157.879663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.879663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.879663 (E_RNA) where: Base-Base interactions energy: -78.365 where: short stacking energy: -75.437 Base-Backbone interact. energy: -1.066 local terms energy: -78.448405 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -124.541502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.541502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.541502 (E_RNA) where: Base-Base interactions energy: -58.751 where: short stacking energy: -48.567 Base-Backbone interact. energy: -0.320 local terms energy: -65.470886 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -10.159 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: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -119.702719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.702719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.702719 (E_RNA) where: Base-Base interactions energy: -42.066 where: short stacking energy: -39.872 Base-Backbone interact. energy: -0.426 local terms energy: -77.210823 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -14.233 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -115.749074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.749074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.749074 (E_RNA) where: Base-Base interactions energy: -54.834 where: short stacking energy: -42.480 Base-Backbone interact. energy: 1.130 local terms energy: -62.044839 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -288.859185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.859185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.859185 (E_RNA) where: Base-Base interactions energy: -184.321 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.408 local terms energy: -104.129991 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -26.259 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -268.020972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.020972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.020972 (E_RNA) where: Base-Base interactions energy: -167.499 where: short stacking energy: -105.906 Base-Backbone interact. energy: -0.289 local terms energy: -100.233166 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -246.128717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.128717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.128717 (E_RNA) where: Base-Base interactions energy: -138.099 where: short stacking energy: -98.986 Base-Backbone interact. energy: -1.642 local terms energy: -106.388060 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -223.877835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.877835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.877835 (E_RNA) where: Base-Base interactions energy: -124.664 where: short stacking energy: -90.621 Base-Backbone interact. energy: -1.595 local terms energy: -97.619183 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -183.370283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.370283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.370283 (E_RNA) where: Base-Base interactions energy: -98.548 where: short stacking energy: -68.178 Base-Backbone interact. energy: -0.174 local terms energy: -84.648646 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -156.830874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.830874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.830874 (E_RNA) where: Base-Base interactions energy: -84.805 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.111 local terms energy: -71.914896 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -171.195913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.195913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.195913 (E_RNA) where: Base-Base interactions energy: -92.713 where: short stacking energy: -55.234 Base-Backbone interact. energy: -0.208 local terms energy: -78.274929 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -11.005 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -139.377326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.377326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.377326 (E_RNA) where: Base-Base interactions energy: -65.856 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.128 local terms energy: -73.393080 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -115.672403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.672403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.672403 (E_RNA) where: Base-Base interactions energy: -39.247 where: short stacking energy: -39.847 Base-Backbone interact. energy: -0.747 local terms energy: -75.678348 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -101.642397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.642397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.642397 (E_RNA) where: Base-Base interactions energy: -37.327 where: short stacking energy: -32.851 Base-Backbone interact. energy: -0.981 local terms energy: -63.334904 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -275.527075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.527075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.527075 (E_RNA) where: Base-Base interactions energy: -167.341 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.082 local terms energy: -108.104160 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -267.197140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.197140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.197140 (E_RNA) where: Base-Base interactions energy: -157.457 where: short stacking energy: -110.859 Base-Backbone interact. energy: -0.041 local terms energy: -109.699988 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -227.620260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.620260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.620260 (E_RNA) where: Base-Base interactions energy: -133.040 where: short stacking energy: -81.499 Base-Backbone interact. energy: -1.123 local terms energy: -93.457505 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -208.362387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.362387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.362387 (E_RNA) where: Base-Base interactions energy: -120.419 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.186 local terms energy: -87.757885 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -208.444813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.444813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.444813 (E_RNA) where: Base-Base interactions energy: -118.545 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.199 local terms energy: -89.701658 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -14.567 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -152.865161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.865161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.865161 (E_RNA) where: Base-Base interactions energy: -70.884 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.059 local terms energy: -81.922589 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -11.006 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -175.321830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.321830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.321830 (E_RNA) where: Base-Base interactions energy: -91.349 where: short stacking energy: -54.948 Base-Backbone interact. energy: -1.265 local terms energy: -82.707769 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -133.600161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.600161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.600161 (E_RNA) where: Base-Base interactions energy: -60.630 where: short stacking energy: -60.630 Base-Backbone interact. energy: 0.543 local terms energy: -73.513736 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -122.789362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.789362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.789362 (E_RNA) where: Base-Base interactions energy: -63.862 where: short stacking energy: -45.598 Base-Backbone interact. energy: -0.161 local terms energy: -58.766306 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -120.206775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.206775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.206775 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -45.616 Base-Backbone interact. energy: 0.997 local terms energy: -73.512363 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -272.731585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.731585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.731585 (E_RNA) where: Base-Base interactions energy: -170.652 where: short stacking energy: -112.429 Base-Backbone interact. energy: -0.136 local terms energy: -101.943119 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -271.958844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.958844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.958844 (E_RNA) where: Base-Base interactions energy: -170.361 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.019 local terms energy: -101.579682 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -29.332 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -242.011471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.011471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.011471 (E_RNA) where: Base-Base interactions energy: -149.808 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.304 local terms energy: -91.898956 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -20.746 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -207.317162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.317162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.317162 (E_RNA) where: Base-Base interactions energy: -115.917 where: short stacking energy: -84.619 Base-Backbone interact. energy: 0.799 local terms energy: -92.199676 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -19.738 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -182.003208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.003208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.003208 (E_RNA) where: Base-Base interactions energy: -93.544 where: short stacking energy: -83.038 Base-Backbone interact. energy: -1.050 local terms energy: -87.409722 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -10.677 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -195.481058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.481058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.481058 (E_RNA) where: Base-Base interactions energy: -105.390 where: short stacking energy: -75.051 Base-Backbone interact. energy: -0.397 local terms energy: -89.694013 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -142.521746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.521746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.521746 (E_RNA) where: Base-Base interactions energy: -68.852 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.125 local terms energy: -73.544430 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -129.653701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.653701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.653701 (E_RNA) where: Base-Base interactions energy: -59.054 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.994 local terms energy: -69.606149 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -136.233396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.233396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.233396 (E_RNA) where: Base-Base interactions energy: -57.706 where: short stacking energy: -57.706 Base-Backbone interact. energy: 2.139 local terms energy: -80.666824 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -114.872077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.872077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.872077 (E_RNA) where: Base-Base interactions energy: -39.055 where: short stacking energy: -38.453 Base-Backbone interact. energy: -0.203 local terms energy: -75.613918 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -12.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -294.785433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.785433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.785433 (E_RNA) where: Base-Base interactions energy: -183.824 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.786 local terms energy: -110.175807 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -285.052073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.052073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.052073 (E_RNA) where: Base-Base interactions energy: -184.179 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.415 local terms energy: -100.458633 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -245.011833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.011833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.011833 (E_RNA) where: Base-Base interactions energy: -149.194 where: short stacking energy: -93.456 Base-Backbone interact. energy: -0.978 local terms energy: -94.840477 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -22.012 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -218.877790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.877790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.877790 (E_RNA) where: Base-Base interactions energy: -126.323 where: short stacking energy: -93.959 Base-Backbone interact. energy: -1.268 local terms energy: -91.286271 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -197.952649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.952649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.952649 (E_RNA) where: Base-Base interactions energy: -112.437 where: short stacking energy: -79.048 Base-Backbone interact. energy: 0.295 local terms energy: -85.810141 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -175.181630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.181630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.181630 (E_RNA) where: Base-Base interactions energy: -82.980 where: short stacking energy: -79.547 Base-Backbone interact. energy: -0.265 local terms energy: -91.936776 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -132.982878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.982878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.982878 (E_RNA) where: Base-Base interactions energy: -59.089 where: short stacking energy: -48.476 Base-Backbone interact. energy: -0.453 local terms energy: -73.440321 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -122.811650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.811650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.811650 (E_RNA) where: Base-Base interactions energy: -55.539 where: short stacking energy: -54.672 Base-Backbone interact. energy: -0.584 local terms energy: -66.689057 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -130.641978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.641978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.641978 (E_RNA) where: Base-Base interactions energy: -50.224 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.165 local terms energy: -80.252297 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -13.570 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -137.185608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.185608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.185608 (E_RNA) where: Base-Base interactions energy: -49.585 where: short stacking energy: -47.016 Base-Backbone interact. energy: -0.174 local terms energy: -87.426639 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -289.109900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.109900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.109900 (E_RNA) where: Base-Base interactions energy: -177.777 where: short stacking energy: -112.203 Base-Backbone interact. energy: 0.214 local terms energy: -111.546741 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -30.195 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: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -295.235208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.235208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.235208 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -120.850 Base-Backbone interact. energy: -0.001 local terms energy: -108.818530 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -235.136838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.136838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.136838 (E_RNA) where: Base-Base interactions energy: -137.238 where: short stacking energy: -108.228 Base-Backbone interact. energy: -0.107 local terms energy: -97.791133 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -226.945329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.945329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.945329 (E_RNA) where: Base-Base interactions energy: -127.522 where: short stacking energy: -95.714 Base-Backbone interact. energy: -0.038 local terms energy: -99.385010 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -195.867804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.867804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.867804 (E_RNA) where: Base-Base interactions energy: -120.101 where: short stacking energy: -70.835 Base-Backbone interact. energy: 0.400 local terms energy: -76.166204 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -172.516333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.516333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.516333 (E_RNA) where: Base-Base interactions energy: -84.361 where: short stacking energy: -67.471 Base-Backbone interact. energy: -0.274 local terms energy: -87.880990 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -136.181532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.181532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.181532 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.719 local terms energy: -77.781118 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -130.235686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.235686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.235686 (E_RNA) where: Base-Base interactions energy: -57.356 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.195 local terms energy: -72.684575 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -8.145 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -132.320288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.320288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.320288 (E_RNA) where: Base-Base interactions energy: -56.543 where: short stacking energy: -56.543 Base-Backbone interact. energy: -0.106 local terms energy: -75.670788 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -7.332 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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -108.708232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.708232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.708232 (E_RNA) where: Base-Base interactions energy: -42.899 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.759 local terms energy: -65.050382 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -299.541427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.541427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.541427 (E_RNA) where: Base-Base interactions energy: -186.309 where: short stacking energy: -123.642 Base-Backbone interact. energy: -0.056 local terms energy: -113.176562 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -34.265 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: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -279.642602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.642602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.642602 (E_RNA) where: Base-Base interactions energy: -174.057 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.422 local terms energy: -105.163321 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -231.955995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.955995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.955995 (E_RNA) where: Base-Base interactions energy: -137.448 where: short stacking energy: -97.619 Base-Backbone interact. energy: -1.046 local terms energy: -93.461793 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -23.242 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -201.107620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.107620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.107620 (E_RNA) where: Base-Base interactions energy: -109.023 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.696 local terms energy: -91.388467 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -205.536564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.536564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.536564 (E_RNA) where: Base-Base interactions energy: -117.274 where: short stacking energy: -89.976 Base-Backbone interact. energy: 0.150 local terms energy: -88.412787 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -176.657308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.657308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.657308 (E_RNA) where: Base-Base interactions energy: -100.718 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.358 local terms energy: -75.581767 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -11.188 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -154.297224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.297224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.297224 (E_RNA) where: Base-Base interactions energy: -78.370 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.212 local terms energy: -75.715818 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -131.867973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.867973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.867973 (E_RNA) where: Base-Base interactions energy: -57.369 where: short stacking energy: -56.326 Base-Backbone interact. energy: -0.234 local terms energy: -74.265154 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -124.161342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.161342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.161342 (E_RNA) where: Base-Base interactions energy: -56.335 where: short stacking energy: -46.118 Base-Backbone interact. energy: 0.232 local terms energy: -68.057884 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -120.334383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.334383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.334383 (E_RNA) where: Base-Base interactions energy: -58.161 where: short stacking energy: -58.161 Base-Backbone interact. energy: -0.107 local terms energy: -62.066114 where: bonds (distance) C4'-P energy: -9.016 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -302.356456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.356456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.356456 (E_RNA) where: Base-Base interactions energy: -192.999 where: short stacking energy: -118.822 Base-Backbone interact. energy: -0.010 local terms energy: -109.347624 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -252.403059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.403059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.403059 (E_RNA) where: Base-Base interactions energy: -150.290 where: short stacking energy: -105.036 Base-Backbone interact. energy: -1.102 local terms energy: -101.011659 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -22.463 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -204.953363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.953363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.953363 (E_RNA) where: Base-Base interactions energy: -118.620 where: short stacking energy: -75.697 Base-Backbone interact. energy: -0.070 local terms energy: -86.262612 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -210.498301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.498301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.498301 (E_RNA) where: Base-Base interactions energy: -120.007 where: short stacking energy: -84.557 Base-Backbone interact. energy: -0.216 local terms energy: -90.274956 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -16.405 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -193.968827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.968827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.968827 (E_RNA) where: Base-Base interactions energy: -110.188 where: short stacking energy: -79.156 Base-Backbone interact. energy: -0.681 local terms energy: -83.099745 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -10.594 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: 303 Temperature: 1.150000 Total energy: -182.077453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.077453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.077453 (E_RNA) where: Base-Base interactions energy: -100.937 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.274 local terms energy: -80.866907 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -155.067852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.067852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.067852 (E_RNA) where: Base-Base interactions energy: -72.366 where: short stacking energy: -68.403 Base-Backbone interact. energy: -0.181 local terms energy: -82.520659 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -124.665255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.665255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.665255 (E_RNA) where: Base-Base interactions energy: -52.960 where: short stacking energy: -52.696 Base-Backbone interact. energy: -0.084 local terms energy: -71.621999 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -127.163583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.163583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.163583 (E_RNA) where: Base-Base interactions energy: -54.665 where: short stacking energy: -46.096 Base-Backbone interact. energy: -0.469 local terms energy: -72.029167 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -2.807 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -121.689432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.689432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.689432 (E_RNA) where: Base-Base interactions energy: -53.882 where: short stacking energy: -46.931 Base-Backbone interact. energy: -0.294 local terms energy: -67.513199 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -304.141605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.141605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.141605 (E_RNA) where: Base-Base interactions energy: -192.247 where: short stacking energy: -123.430 Base-Backbone interact. energy: -0.032 local terms energy: -111.862755 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -32.049 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -246.407717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.407717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.407717 (E_RNA) where: Base-Base interactions energy: -143.323 where: short stacking energy: -100.579 Base-Backbone interact. energy: 0.043 local terms energy: -103.127338 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -22.727 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -224.234740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.234740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.234740 (E_RNA) where: Base-Base interactions energy: -127.773 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.132 local terms energy: -96.330120 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -17.072 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -224.600429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.600429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.600429 (E_RNA) where: Base-Base interactions energy: -136.680 where: short stacking energy: -84.828 Base-Backbone interact. energy: 1.589 local terms energy: -89.509649 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -186.319741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.319741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.319741 (E_RNA) where: Base-Base interactions energy: -95.679 where: short stacking energy: -67.508 Base-Backbone interact. energy: -0.443 local terms energy: -90.197911 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -181.019498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.019498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.019498 (E_RNA) where: Base-Base interactions energy: -92.537 where: short stacking energy: -60.897 Base-Backbone interact. energy: -0.084 local terms energy: -88.398502 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -162.380297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.380297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.380297 (E_RNA) where: Base-Base interactions energy: -79.178 where: short stacking energy: -79.178 Base-Backbone interact. energy: -0.008 local terms energy: -83.194230 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -152.761446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.761446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.761446 (E_RNA) where: Base-Base interactions energy: -76.377 where: short stacking energy: -66.356 Base-Backbone interact. energy: -0.394 local terms energy: -75.990519 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -133.544909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.544909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.544909 (E_RNA) where: Base-Base interactions energy: -60.282 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.193 local terms energy: -73.070687 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -6.392 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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -108.004659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.004659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.004659 (E_RNA) where: Base-Base interactions energy: -52.814 where: short stacking energy: -44.003 Base-Backbone interact. energy: -1.700 local terms energy: -53.490502 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -302.933635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.933635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.933635 (E_RNA) where: Base-Base interactions energy: -194.645 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.001 local terms energy: -108.287694 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -31.723 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: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -262.231257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.231257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.231257 (E_RNA) where: Base-Base interactions energy: -161.118 where: short stacking energy: -110.152 Base-Backbone interact. energy: -0.155 local terms energy: -100.958220 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -26.776 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -227.462303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.462303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.462303 (E_RNA) where: Base-Base interactions energy: -138.644 where: short stacking energy: -100.513 Base-Backbone interact. energy: 1.466 local terms energy: -90.284359 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -183.689897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.689897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.689897 (E_RNA) where: Base-Base interactions energy: -103.193 where: short stacking energy: -67.280 Base-Backbone interact. energy: -1.930 local terms energy: -78.566749 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -196.821625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.821625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.821625 (E_RNA) where: Base-Base interactions energy: -106.758 where: short stacking energy: -76.060 Base-Backbone interact. energy: 1.637 local terms energy: -91.700263 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -183.702502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.702502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.702502 (E_RNA) where: Base-Base interactions energy: -101.078 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.073 local terms energy: -82.551654 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -138.040382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.040382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.040382 (E_RNA) where: Base-Base interactions energy: -59.588 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.039 local terms energy: -78.413259 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -16.177 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -127.130682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.130682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.130682 (E_RNA) where: Base-Base interactions energy: -52.159 where: short stacking energy: -47.673 Base-Backbone interact. energy: 1.138 local terms energy: -76.109545 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -131.952730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.952730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.952730 (E_RNA) where: Base-Base interactions energy: -63.628 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.169 local terms energy: -68.155851 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -9.785 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: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -114.241853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.241853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.241853 (E_RNA) where: Base-Base interactions energy: -49.196 where: short stacking energy: -33.875 Base-Backbone interact. energy: 0.765 local terms energy: -65.810661 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: 5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -304.294109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.294109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.294109 (E_RNA) where: Base-Base interactions energy: -197.038 where: short stacking energy: -124.293 Base-Backbone interact. energy: -0.240 local terms energy: -107.016250 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -32.234 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: 306 Temperature: 0.950000 Total energy: -260.643518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.643518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.643518 (E_RNA) where: Base-Base interactions energy: -155.925 where: short stacking energy: -112.110 Base-Backbone interact. energy: -0.057 local terms energy: -104.661792 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -232.454786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.454786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.454786 (E_RNA) where: Base-Base interactions energy: -137.500 where: short stacking energy: -87.612 Base-Backbone interact. energy: -1.762 local terms energy: -93.193464 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -19.996 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: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -213.479865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.479865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.479865 (E_RNA) where: Base-Base interactions energy: -123.403 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.769 local terms energy: -89.308372 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -217.616833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.616833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.616833 (E_RNA) where: Base-Base interactions energy: -119.166 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.109 local terms energy: -98.341172 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -142.945450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.945450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.945450 (E_RNA) where: Base-Base interactions energy: -59.532 where: short stacking energy: -54.651 Base-Backbone interact. energy: 0.036 local terms energy: -83.449120 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -167.576609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.576609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.576609 (E_RNA) where: Base-Base interactions energy: -88.908 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.028 local terms energy: -78.640861 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -131.023050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.023050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.023050 (E_RNA) where: Base-Base interactions energy: -55.047 where: short stacking energy: -55.047 Base-Backbone interact. energy: -0.377 local terms energy: -75.598855 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -119.406935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.406935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.406935 (E_RNA) where: Base-Base interactions energy: -56.128 where: short stacking energy: -40.026 Base-Backbone interact. energy: 0.300 local terms energy: -63.578715 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -3.619 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -129.725475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.725475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.725475 (E_RNA) where: Base-Base interactions energy: -64.097 where: short stacking energy: -57.730 Base-Backbone interact. energy: -0.539 local terms energy: -65.090230 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -310.935365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.935365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.935365 (E_RNA) where: Base-Base interactions energy: -200.107 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.000 local terms energy: -110.828522 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -277.332270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.332270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.332270 (E_RNA) where: Base-Base interactions energy: -170.511 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.015 local terms energy: -106.806000 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -26.984 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -233.386544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.386544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.386544 (E_RNA) where: Base-Base interactions energy: -137.671 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.192 local terms energy: -95.523612 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -221.498508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.498508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.498508 (E_RNA) where: Base-Base interactions energy: -127.783 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.477 local terms energy: -93.238693 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -6.911 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: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -190.040640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.040640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.040640 (E_RNA) where: Base-Base interactions energy: -96.051 where: short stacking energy: -68.203 Base-Backbone interact. energy: -1.274 local terms energy: -92.715578 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -11.257 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -175.356711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.356711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.356711 (E_RNA) where: Base-Base interactions energy: -82.256 where: short stacking energy: -81.550 Base-Backbone interact. energy: -0.122 local terms energy: -92.978725 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -141.019633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.019633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.019633 (E_RNA) where: Base-Base interactions energy: -63.786 where: short stacking energy: -63.786 Base-Backbone interact. energy: -0.203 local terms energy: -77.030450 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -126.885396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.885396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.885396 (E_RNA) where: Base-Base interactions energy: -50.659 where: short stacking energy: -50.659 Base-Backbone interact. energy: -0.100 local terms energy: -76.126452 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -9.145 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -129.614996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.614996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.614996 (E_RNA) where: Base-Base interactions energy: -57.492 where: short stacking energy: -57.492 Base-Backbone interact. energy: -0.087 local terms energy: -72.036219 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -114.313208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.313208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.313208 (E_RNA) where: Base-Base interactions energy: -50.699 where: short stacking energy: -41.170 Base-Backbone interact. energy: -0.365 local terms energy: -63.249001 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -11.015 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -282.593077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.593077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.593077 (E_RNA) where: Base-Base interactions energy: -171.144 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.181 local terms energy: -111.268379 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -27.677 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: 308 Temperature: 0.950000 Total energy: -284.735985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.735985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.735985 (E_RNA) where: Base-Base interactions energy: -183.604 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.010 local terms energy: -101.122151 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -25.652 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -235.499380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.499380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.499380 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -92.435 Base-Backbone interact. energy: 1.787 local terms energy: -105.491066 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -19.026 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -196.389551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.389551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.389551 (E_RNA) where: Base-Base interactions energy: -115.473 where: short stacking energy: -67.581 Base-Backbone interact. energy: -0.469 local terms energy: -80.447068 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -174.789569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.789569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.789569 (E_RNA) where: Base-Base interactions energy: -97.966 where: short stacking energy: -68.215 Base-Backbone interact. energy: 0.622 local terms energy: -77.446191 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -146.233764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.233764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.233764 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -60.385 Base-Backbone interact. energy: -0.523 local terms energy: -82.119455 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -148.164358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.164358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.164358 (E_RNA) where: Base-Base interactions energy: -71.271 where: short stacking energy: -65.930 Base-Backbone interact. energy: -0.087 local terms energy: -76.806291 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -145.954485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.954485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.954485 (E_RNA) where: Base-Base interactions energy: -62.775 where: short stacking energy: -61.931 Base-Backbone interact. energy: -0.917 local terms energy: -82.262985 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -132.910594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.910594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.910594 (E_RNA) where: Base-Base interactions energy: -64.689 where: short stacking energy: -61.933 Base-Backbone interact. energy: -0.174 local terms energy: -68.047118 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -118.348909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.348909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.348909 (E_RNA) where: Base-Base interactions energy: -44.636 where: short stacking energy: -44.636 Base-Backbone interact. energy: -0.631 local terms energy: -73.082712 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.185 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -286.010492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.010492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.010492 (E_RNA) where: Base-Base interactions energy: -176.052 where: short stacking energy: -120.265 Base-Backbone interact. energy: -0.708 local terms energy: -109.250917 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -282.011204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.011204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.011204 (E_RNA) where: Base-Base interactions energy: -176.180 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.052 local terms energy: -105.779468 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -27.387 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: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -225.614000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.614000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.614000 (E_RNA) where: Base-Base interactions energy: -129.123 where: short stacking energy: -94.045 Base-Backbone interact. energy: -0.057 local terms energy: -96.433986 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -225.406884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.406884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.406884 (E_RNA) where: Base-Base interactions energy: -127.535 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.054 local terms energy: -97.818035 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -193.527159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.527159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.527159 (E_RNA) where: Base-Base interactions energy: -96.630 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.213 local terms energy: -96.684152 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -12.720 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: 309 Temperature: 1.150000 Total energy: -145.392815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.392815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.392815 (E_RNA) where: Base-Base interactions energy: -71.596 where: short stacking energy: -62.262 Base-Backbone interact. energy: 0.250 local terms energy: -74.046311 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -143.545680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.545680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.545680 (E_RNA) where: Base-Base interactions energy: -71.487 where: short stacking energy: -50.926 Base-Backbone interact. energy: -0.149 local terms energy: -71.909496 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -5.232 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -132.696648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.696648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.696648 (E_RNA) where: Base-Base interactions energy: -54.743 where: short stacking energy: -53.205 Base-Backbone interact. energy: -0.044 local terms energy: -77.910268 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -129.904071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.904071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.904071 (E_RNA) where: Base-Base interactions energy: -53.408 where: short stacking energy: -49.650 Base-Backbone interact. energy: 0.256 local terms energy: -76.751187 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -111.168123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.168123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.168123 (E_RNA) where: Base-Base interactions energy: -48.145 where: short stacking energy: -47.591 Base-Backbone interact. energy: -0.141 local terms energy: -62.882347 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -298.191807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.191807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.191807 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -111.495 Base-Backbone interact. energy: -0.065 local terms energy: -106.319195 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -17.466 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -292.949234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.949234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.949234 (E_RNA) where: Base-Base interactions energy: -182.411 where: short stacking energy: -113.037 Base-Backbone interact. energy: -0.188 local terms energy: -110.351038 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -242.646172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.646172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.646172 (E_RNA) where: Base-Base interactions energy: -138.895 where: short stacking energy: -100.058 Base-Backbone interact. energy: -0.107 local terms energy: -103.644544 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -224.773849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.773849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.773849 (E_RNA) where: Base-Base interactions energy: -126.101 where: short stacking energy: -99.982 Base-Backbone interact. energy: 0.159 local terms energy: -98.832048 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -221.737510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.737510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.737510 (E_RNA) where: Base-Base interactions energy: -130.876 where: short stacking energy: -89.977 Base-Backbone interact. energy: -0.002 local terms energy: -90.859627 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -23.364 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -155.087623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.087623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.087623 (E_RNA) where: Base-Base interactions energy: -80.666 where: short stacking energy: -64.882 Base-Backbone interact. energy: -0.226 local terms energy: -74.195763 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -9.375 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -134.885771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.885771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.885771 (E_RNA) where: Base-Base interactions energy: -63.937 where: short stacking energy: -61.519 Base-Backbone interact. energy: 2.509 local terms energy: -73.457132 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -122.753107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.753107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.753107 (E_RNA) where: Base-Base interactions energy: -63.601 where: short stacking energy: -63.601 Base-Backbone interact. energy: 0.067 local terms energy: -59.218585 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -4.008 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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -115.808543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.808543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.808543 (E_RNA) where: Base-Base interactions energy: -46.360 where: short stacking energy: -40.665 Base-Backbone interact. energy: -0.026 local terms energy: -69.422502 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -106.466430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.466430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.466430 (E_RNA) where: Base-Base interactions energy: -48.311 where: short stacking energy: -47.195 Base-Backbone interact. energy: 0.443 local terms energy: -58.598555 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -301.400962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.400962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.400962 (E_RNA) where: Base-Base interactions energy: -183.678 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.002 local terms energy: -117.720769 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -275.076771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.076771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.076771 (E_RNA) where: Base-Base interactions energy: -168.298 where: short stacking energy: -111.055 Base-Backbone interact. energy: 0.306 local terms energy: -107.084698 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -237.386381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.386381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.386381 (E_RNA) where: Base-Base interactions energy: -138.612 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.070 local terms energy: -98.704191 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -21.192 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -225.368078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.368078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.368078 (E_RNA) where: Base-Base interactions energy: -136.357 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.361 local terms energy: -88.650267 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -21.524 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -228.783976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.783976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.783976 (E_RNA) where: Base-Base interactions energy: -131.314 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.064 local terms energy: -97.406259 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -153.151325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.151325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.151325 (E_RNA) where: Base-Base interactions energy: -74.331 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.215 local terms energy: -78.605110 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -12.134 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -143.035737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.035737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.035737 (E_RNA) where: Base-Base interactions energy: -62.751 where: short stacking energy: -59.607 Base-Backbone interact. energy: -0.145 local terms energy: -80.139404 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -131.074285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.074285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.074285 (E_RNA) where: Base-Base interactions energy: -56.197 where: short stacking energy: -51.170 Base-Backbone interact. energy: -0.245 local terms energy: -74.632359 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -135.572955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.572955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.572955 (E_RNA) where: Base-Base interactions energy: -62.199 where: short stacking energy: -59.326 Base-Backbone interact. energy: -0.240 local terms energy: -73.134640 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -15.573 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -111.711323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.711323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.711323 (E_RNA) where: Base-Base interactions energy: -49.626 where: short stacking energy: -46.389 Base-Backbone interact. energy: -0.593 local terms energy: -61.491899 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -4.581 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: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -285.745126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.745126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.745126 (E_RNA) where: Base-Base interactions energy: -181.616 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.002 local terms energy: -104.127511 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -290.460433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.460433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.460433 (E_RNA) where: Base-Base interactions energy: -176.208 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.041 local terms energy: -114.211424 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -243.859267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.859267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.859267 (E_RNA) where: Base-Base interactions energy: -147.926 where: short stacking energy: -102.468 Base-Backbone interact. energy: -0.174 local terms energy: -95.758437 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -20.430 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -219.444480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.444480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.444480 (E_RNA) where: Base-Base interactions energy: -122.988 where: short stacking energy: -89.937 Base-Backbone interact. energy: 1.161 local terms energy: -97.617407 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -230.619610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.619610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.619610 (E_RNA) where: Base-Base interactions energy: -139.075 where: short stacking energy: -97.601 Base-Backbone interact. energy: -0.104 local terms energy: -91.440981 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -22.505 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -168.018634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.018634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.018634 (E_RNA) where: Base-Base interactions energy: -84.257 where: short stacking energy: -65.923 Base-Backbone interact. energy: -0.252 local terms energy: -83.509155 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -144.136468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.136468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.136468 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.172 local terms energy: -70.579363 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -165.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.994954 (E_RNA) where: Base-Base interactions energy: -92.431 where: short stacking energy: -66.130 Base-Backbone interact. energy: -0.893 local terms energy: -72.670859 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -139.958235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.958235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.958235 (E_RNA) where: Base-Base interactions energy: -79.941 where: short stacking energy: -54.884 Base-Backbone interact. energy: 1.287 local terms energy: -61.304146 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -126.019427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.019427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.019427 (E_RNA) where: Base-Base interactions energy: -63.823 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.208 local terms energy: -61.988139 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -11.323 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -287.254446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.254446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.254446 (E_RNA) where: Base-Base interactions energy: -176.467 where: short stacking energy: -106.537 Base-Backbone interact. energy: -0.389 local terms energy: -110.399369 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -30.823 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: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -290.180913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.180913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.180913 (E_RNA) where: Base-Base interactions energy: -183.026 where: short stacking energy: -106.524 Base-Backbone interact. energy: 0.430 local terms energy: -107.584474 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -222.112698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.112698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.112698 (E_RNA) where: Base-Base interactions energy: -132.304 where: short stacking energy: -96.839 Base-Backbone interact. energy: -0.470 local terms energy: -89.338530 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -219.560741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.560741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.560741 (E_RNA) where: Base-Base interactions energy: -118.916 where: short stacking energy: -86.118 Base-Backbone interact. energy: -0.106 local terms energy: -100.538944 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -224.728132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.728132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.728132 (E_RNA) where: Base-Base interactions energy: -123.653 where: short stacking energy: -85.403 Base-Backbone interact. energy: -0.176 local terms energy: -100.899093 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -25.584 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -155.720291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.720291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.720291 (E_RNA) where: Base-Base interactions energy: -73.632 where: short stacking energy: -67.500 Base-Backbone interact. energy: -0.124 local terms energy: -81.964455 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -148.960381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.960381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.960381 (E_RNA) where: Base-Base interactions energy: -75.596 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.552 local terms energy: -72.811674 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -182.217143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.217143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.217143 (E_RNA) where: Base-Base interactions energy: -105.651 where: short stacking energy: -68.932 Base-Backbone interact. energy: -0.656 local terms energy: -75.909666 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -121.975164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.975164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.975164 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -42.539 Base-Backbone interact. energy: -0.043 local terms energy: -60.073604 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -136.842282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.842282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.842282 (E_RNA) where: Base-Base interactions energy: -64.982 where: short stacking energy: -64.982 Base-Backbone interact. energy: -0.266 local terms energy: -71.593804 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -14.856 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -298.780046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.780046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.780046 (E_RNA) where: Base-Base interactions energy: -186.440 where: short stacking energy: -122.577 Base-Backbone interact. energy: 0.245 local terms energy: -112.585635 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.362 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: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -281.233227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.233227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.233227 (E_RNA) where: Base-Base interactions energy: -177.859 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.000 local terms energy: -103.373643 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -233.066121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.066121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.066121 (E_RNA) where: Base-Base interactions energy: -135.956 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.447 local terms energy: -96.663085 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -21.704 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -238.751941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.751941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.751941 (E_RNA) where: Base-Base interactions energy: -136.257 where: short stacking energy: -95.118 Base-Backbone interact. energy: -0.197 local terms energy: -102.297879 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -187.929184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.929184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.929184 (E_RNA) where: Base-Base interactions energy: -107.657 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.969 local terms energy: -79.303060 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -17.417 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -147.790295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.790295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.790295 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -54.008 Base-Backbone interact. energy: -0.955 local terms energy: -75.998954 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -173.018036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.018036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.018036 (E_RNA) where: Base-Base interactions energy: -95.960 where: short stacking energy: -63.719 Base-Backbone interact. energy: 0.612 local terms energy: -77.670173 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -125.799416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.799416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.799416 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -62.827 Base-Backbone interact. energy: 0.141 local terms energy: -58.877556 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -125.101455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.101455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.101455 (E_RNA) where: Base-Base interactions energy: -70.898 where: short stacking energy: -65.979 Base-Backbone interact. energy: 0.763 local terms energy: -54.966917 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -5.017 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -110.084587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.084587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.084587 (E_RNA) where: Base-Base interactions energy: -49.295 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.182 local terms energy: -60.607587 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -304.165389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.165389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.165389 (E_RNA) where: Base-Base interactions energy: -190.117 where: short stacking energy: -117.893 Base-Backbone interact. energy: -0.001 local terms energy: -114.047549 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -15.556 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: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -296.243948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.243948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.243948 (E_RNA) where: Base-Base interactions energy: -185.580 where: short stacking energy: -112.734 Base-Backbone interact. energy: -0.467 local terms energy: -110.196340 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -240.872850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.872850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.872850 (E_RNA) where: Base-Base interactions energy: -138.631 where: short stacking energy: -104.104 Base-Backbone interact. energy: 0.240 local terms energy: -102.481745 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -232.409892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.409892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.409892 (E_RNA) where: Base-Base interactions energy: -142.333 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.098 local terms energy: -89.978295 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -210.998836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.998836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.998836 (E_RNA) where: Base-Base interactions energy: -117.182 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.137 local terms energy: -93.680071 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -17.956 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -152.464231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.464231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.464231 (E_RNA) where: Base-Base interactions energy: -63.337 where: short stacking energy: -62.632 Base-Backbone interact. energy: 0.132 local terms energy: -89.259578 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -13.018 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -138.649140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.649140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.649140 (E_RNA) where: Base-Base interactions energy: -62.231 where: short stacking energy: -59.183 Base-Backbone interact. energy: -0.189 local terms energy: -76.229046 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -120.730173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.730173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.730173 (E_RNA) where: Base-Base interactions energy: -42.655 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.652 local terms energy: -77.423940 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -9.745 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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -127.461043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.461043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.461043 (E_RNA) where: Base-Base interactions energy: -49.228 where: short stacking energy: -33.087 Base-Backbone interact. energy: -1.607 local terms energy: -76.626926 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -116.861676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.861676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.861676 (E_RNA) where: Base-Base interactions energy: -52.515 where: short stacking energy: -43.399 Base-Backbone interact. energy: -1.065 local terms energy: -63.281815 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -290.902304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.902304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.902304 (E_RNA) where: Base-Base interactions energy: -181.175 where: short stacking energy: -121.570 Base-Backbone interact. energy: 1.234 local terms energy: -110.961598 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -30.337 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -291.951105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.951105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.951105 (E_RNA) where: Base-Base interactions energy: -190.346 where: short stacking energy: -117.585 Base-Backbone interact. energy: -0.490 local terms energy: -101.115229 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -251.936219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.936219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.936219 (E_RNA) where: Base-Base interactions energy: -150.087 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.063 local terms energy: -101.786182 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -221.717700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.717700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.717700 (E_RNA) where: Base-Base interactions energy: -126.955 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.902 local terms energy: -93.860412 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -201.361855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.361855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.361855 (E_RNA) where: Base-Base interactions energy: -109.755 where: short stacking energy: -84.132 Base-Backbone interact. energy: -0.337 local terms energy: -91.270081 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -19.945 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -150.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.161705 (E_RNA) where: Base-Base interactions energy: -73.569 where: short stacking energy: -69.818 Base-Backbone interact. energy: -0.227 local terms energy: -76.365699 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -138.037173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.037173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.037173 (E_RNA) where: Base-Base interactions energy: -60.056 where: short stacking energy: -60.056 Base-Backbone interact. energy: -0.031 local terms energy: -77.949840 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -137.557447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.557447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.557447 (E_RNA) where: Base-Base interactions energy: -56.324 where: short stacking energy: -52.872 Base-Backbone interact. energy: 0.499 local terms energy: -81.731767 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -10.288 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -147.571696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.571696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.571696 (E_RNA) where: Base-Base interactions energy: -72.317 where: short stacking energy: -65.360 Base-Backbone interact. energy: -0.063 local terms energy: -75.191985 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -117.555040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.555040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.555040 (E_RNA) where: Base-Base interactions energy: -49.282 where: short stacking energy: -49.282 Base-Backbone interact. energy: 1.160 local terms energy: -69.433058 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -292.643268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.643268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.643268 (E_RNA) where: Base-Base interactions energy: -178.245 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.965 local terms energy: -113.433549 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -277.391866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.391866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.391866 (E_RNA) where: Base-Base interactions energy: -169.723 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.406 local terms energy: -107.262407 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -249.248088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.248088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.248088 (E_RNA) where: Base-Base interactions energy: -151.171 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.081 local terms energy: -97.995722 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -240.850122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.850122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.850122 (E_RNA) where: Base-Base interactions energy: -138.372 where: short stacking energy: -102.595 Base-Backbone interact. energy: -0.050 local terms energy: -102.427499 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -194.742255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.742255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.742255 (E_RNA) where: Base-Base interactions energy: -117.951 where: short stacking energy: -79.610 Base-Backbone interact. energy: 0.550 local terms energy: -77.340408 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -17.110 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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -150.345816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.345816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.345816 (E_RNA) where: Base-Base interactions energy: -68.014 where: short stacking energy: -65.793 Base-Backbone interact. energy: -0.064 local terms energy: -82.267591 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -136.520648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.520648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.520648 (E_RNA) where: Base-Base interactions energy: -59.293 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.844 local terms energy: -76.383587 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.309 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -126.928381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.928381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.928381 (E_RNA) where: Base-Base interactions energy: -53.215 where: short stacking energy: -53.215 Base-Backbone interact. energy: -0.234 local terms energy: -73.479341 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -129.772959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.772959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.772959 (E_RNA) where: Base-Base interactions energy: -60.442 where: short stacking energy: -57.638 Base-Backbone interact. energy: 0.257 local terms energy: -69.587441 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -113.389063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.389063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.389063 (E_RNA) where: Base-Base interactions energy: -46.528 where: short stacking energy: -46.528 Base-Backbone interact. energy: -0.063 local terms energy: -66.797220 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -292.755901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.755901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.755901 (E_RNA) where: Base-Base interactions energy: -173.673 where: short stacking energy: -108.466 Base-Backbone interact. energy: -1.692 local terms energy: -117.390149 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -276.216593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.216593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216593 (E_RNA) where: Base-Base interactions energy: -163.570 where: short stacking energy: -105.741 Base-Backbone interact. energy: -0.105 local terms energy: -112.541551 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -27.841 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -228.936372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.936372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.936372 (E_RNA) where: Base-Base interactions energy: -132.118 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.077 local terms energy: -96.741396 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -234.984443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.984443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.984443 (E_RNA) where: Base-Base interactions energy: -149.864 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.003 local terms energy: -85.117016 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -25.634 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -198.375614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.375614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.375614 (E_RNA) where: Base-Base interactions energy: -113.585 where: short stacking energy: -77.749 Base-Backbone interact. energy: 1.173 local terms energy: -85.963190 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -17.195 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -158.912982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.912982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.912982 (E_RNA) where: Base-Base interactions energy: -76.249 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.025 local terms energy: -82.638917 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -139.882892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.882892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.882892 (E_RNA) where: Base-Base interactions energy: -67.217 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.313 local terms energy: -72.352778 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -146.844914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.844914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.844914 (E_RNA) where: Base-Base interactions energy: -66.755 where: short stacking energy: -66.755 Base-Backbone interact. energy: -0.072 local terms energy: -80.017252 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -114.614073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.614073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.614073 (E_RNA) where: Base-Base interactions energy: -55.152 where: short stacking energy: -48.680 Base-Backbone interact. energy: 1.030 local terms energy: -60.492191 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -4.323 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -125.226693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.226693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.226693 (E_RNA) where: Base-Base interactions energy: -63.933 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.237 local terms energy: -61.056175 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -4.767 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -292.071172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.071172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.071172 (E_RNA) where: Base-Base interactions energy: -178.889 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.008 local terms energy: -113.174525 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -28.546 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -273.266295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.266295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.266295 (E_RNA) where: Base-Base interactions energy: -164.025 where: short stacking energy: -103.812 Base-Backbone interact. energy: -0.671 local terms energy: -108.569998 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -233.180110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.180110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.180110 (E_RNA) where: Base-Base interactions energy: -127.391 where: short stacking energy: -93.125 Base-Backbone interact. energy: -0.005 local terms energy: -105.783897 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -208.031297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.031297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.031297 (E_RNA) where: Base-Base interactions energy: -114.180 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.636 local terms energy: -93.215488 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -215.836195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.836195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.836195 (E_RNA) where: Base-Base interactions energy: -120.924 where: short stacking energy: -92.153 Base-Backbone interact. energy: -0.007 local terms energy: -94.905015 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -21.388 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: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -133.899660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.899660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.899660 (E_RNA) where: Base-Base interactions energy: -53.124 where: short stacking energy: -53.124 Base-Backbone interact. energy: -0.308 local terms energy: -80.467480 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -138.112170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.112170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.112170 (E_RNA) where: Base-Base interactions energy: -65.660 where: short stacking energy: -57.043 Base-Backbone interact. energy: -1.019 local terms energy: -71.433451 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -135.221953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.221953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.221953 (E_RNA) where: Base-Base interactions energy: -57.093 where: short stacking energy: -47.948 Base-Backbone interact. energy: -0.116 local terms energy: -78.013304 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -8.007 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -124.672632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.672632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.672632 (E_RNA) where: Base-Base interactions energy: -47.433 where: short stacking energy: -40.633 Base-Backbone interact. energy: -0.214 local terms energy: -77.025360 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -114.645921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.645921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.645921 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.096 local terms energy: -71.552272 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -1.842 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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -287.364537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.364537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.364537 (E_RNA) where: Base-Base interactions energy: -185.986 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.021 local terms energy: -101.357999 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -28.315 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -291.222606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.222606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.222606 (E_RNA) where: Base-Base interactions energy: -176.417 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.007 local terms energy: -114.798708 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -236.773351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.773351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.773351 (E_RNA) where: Base-Base interactions energy: -131.663 where: short stacking energy: -95.776 Base-Backbone interact. energy: -0.223 local terms energy: -104.887687 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -232.391428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.391428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.391428 (E_RNA) where: Base-Base interactions energy: -135.156 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.324 local terms energy: -96.910868 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -210.119042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.119042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.119042 (E_RNA) where: Base-Base interactions energy: -118.876 where: short stacking energy: -89.030 Base-Backbone interact. energy: -0.544 local terms energy: -90.699119 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -148.188924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.188924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.188924 (E_RNA) where: Base-Base interactions energy: -79.617 where: short stacking energy: -54.400 Base-Backbone interact. energy: -0.144 local terms energy: -68.427410 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -154.431539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.431539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.431539 (E_RNA) where: Base-Base interactions energy: -72.010 where: short stacking energy: -67.758 Base-Backbone interact. energy: 0.015 local terms energy: -82.436118 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -10.175 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -116.525360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.525360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.525360 (E_RNA) where: Base-Base interactions energy: -50.599 where: short stacking energy: -50.599 Base-Backbone interact. energy: 0.464 local terms energy: -66.390685 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -0.305 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: 320 Temperature: 1.300000 Total energy: -123.306105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.306105 (E_RNA) where: Base-Base interactions energy: -48.244 where: short stacking energy: -46.000 Base-Backbone interact. energy: 1.859 local terms energy: -76.921250 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -2.571 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -116.818596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.818596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.818596 (E_RNA) where: Base-Base interactions energy: -48.601 where: short stacking energy: -39.122 Base-Backbone interact. energy: -1.535 local terms energy: -66.682681 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -299.583286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.583286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.583286 (E_RNA) where: Base-Base interactions energy: -186.517 where: short stacking energy: -121.320 Base-Backbone interact. energy: -0.008 local terms energy: -113.058384 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -31.300 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -300.350151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.350151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.350151 (E_RNA) where: Base-Base interactions energy: -179.907 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.001 local terms energy: -120.442546 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -230.012200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.012200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.012200 (E_RNA) where: Base-Base interactions energy: -130.643 where: short stacking energy: -99.755 Base-Backbone interact. energy: -0.206 local terms energy: -99.163767 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -228.595696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.595696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.595696 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.016 local terms energy: -94.060602 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -211.637578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.637578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.637578 (E_RNA) where: Base-Base interactions energy: -113.647 where: short stacking energy: -78.691 Base-Backbone interact. energy: -0.603 local terms energy: -97.387221 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -16.265 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: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -166.745262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.745262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.745262 (E_RNA) where: Base-Base interactions energy: -83.921 where: short stacking energy: -83.921 Base-Backbone interact. energy: 2.581 local terms energy: -85.405098 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -17.088 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: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -141.766835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.766835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.766835 (E_RNA) where: Base-Base interactions energy: -69.638 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.250 local terms energy: -71.878530 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -11.016 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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -130.198370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.198370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.198370 (E_RNA) where: Base-Base interactions energy: -65.380 where: short stacking energy: -57.843 Base-Backbone interact. energy: 1.771 local terms energy: -66.589167 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -114.701479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.701479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.701479 (E_RNA) where: Base-Base interactions energy: -47.363 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.029 local terms energy: -67.309902 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -129.255359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.255359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.255359 (E_RNA) where: Base-Base interactions energy: -73.126 where: short stacking energy: -64.262 Base-Backbone interact. energy: 1.129 local terms energy: -57.258674 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -301.821403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.821403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.821403 (E_RNA) where: Base-Base interactions energy: -191.434 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.202 local terms energy: -110.185682 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -32.678 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -288.247658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.247658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.247658 (E_RNA) where: Base-Base interactions energy: -179.806 where: short stacking energy: -111.731 Base-Backbone interact. energy: -0.066 local terms energy: -108.375235 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -27.239 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -243.997263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.997263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.997263 (E_RNA) where: Base-Base interactions energy: -152.472 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.205 local terms energy: -91.320968 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -213.948135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.948135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.948135 (E_RNA) where: Base-Base interactions energy: -118.663 where: short stacking energy: -90.064 Base-Backbone interact. energy: 1.172 local terms energy: -96.456926 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -196.345542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.345542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.345542 (E_RNA) where: Base-Base interactions energy: -114.526 where: short stacking energy: -89.037 Base-Backbone interact. energy: -0.102 local terms energy: -81.717786 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -152.616912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.616912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.616912 (E_RNA) where: Base-Base interactions energy: -67.686 where: short stacking energy: -67.686 Base-Backbone interact. energy: -0.134 local terms energy: -84.796906 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -13.321 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -151.770526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.770526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.770526 (E_RNA) where: Base-Base interactions energy: -83.626 where: short stacking energy: -51.799 Base-Backbone interact. energy: -0.248 local terms energy: -67.896577 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -121.380922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.380922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.380922 (E_RNA) where: Base-Base interactions energy: -58.295 where: short stacking energy: -46.796 Base-Backbone interact. energy: -0.564 local terms energy: -62.521495 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: 1.962 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -121.517332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.517332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.517332 (E_RNA) where: Base-Base interactions energy: -60.967 where: short stacking energy: -56.174 Base-Backbone interact. energy: -0.226 local terms energy: -60.324895 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -117.631110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.631110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.631110 (E_RNA) where: Base-Base interactions energy: -51.349 where: short stacking energy: -46.340 Base-Backbone interact. energy: 3.189 local terms energy: -69.471612 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -311.708524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.708524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.708524 (E_RNA) where: Base-Base interactions energy: -199.340 where: short stacking energy: -127.630 Base-Backbone interact. energy: -0.020 local terms energy: -112.348331 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -32.391 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -254.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.021857 (E_RNA) where: Base-Base interactions energy: -150.731 where: short stacking energy: -100.193 Base-Backbone interact. energy: -0.166 local terms energy: -103.124676 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -277.523033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.523033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.523033 (E_RNA) where: Base-Base interactions energy: -174.616 where: short stacking energy: -115.784 Base-Backbone interact. energy: -0.062 local terms energy: -102.845888 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -219.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.855443 (E_RNA) where: Base-Base interactions energy: -119.501 where: short stacking energy: -95.058 Base-Backbone interact. energy: -0.306 local terms energy: -100.048913 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -220.722886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.722886 (E_RNA) where: Base-Base interactions energy: -132.119 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.069 local terms energy: -88.534181 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -16.382 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -198.354876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.354876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.354876 (E_RNA) where: Base-Base interactions energy: -98.946 where: short stacking energy: -70.055 Base-Backbone interact. energy: -0.960 local terms energy: -98.448700 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -142.356090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.356090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.356090 (E_RNA) where: Base-Base interactions energy: -71.144 where: short stacking energy: -53.863 Base-Backbone interact. energy: -0.521 local terms energy: -70.691298 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -128.054672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.054672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.054672 (E_RNA) where: Base-Base interactions energy: -57.069 where: short stacking energy: -55.397 Base-Backbone interact. energy: 0.119 local terms energy: -71.104634 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -137.590858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.590858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.590858 (E_RNA) where: Base-Base interactions energy: -71.719 where: short stacking energy: -67.675 Base-Backbone interact. energy: -0.155 local terms energy: -65.716585 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -119.310344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.310344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.310344 (E_RNA) where: Base-Base interactions energy: -56.276 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.261 local terms energy: -62.773391 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -5.343 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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -262.199155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.199155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.199155 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.006 local terms energy: -108.590453 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -299.218398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.218398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.218398 (E_RNA) where: Base-Base interactions energy: -184.526 where: short stacking energy: -121.176 Base-Backbone interact. energy: -0.002 local terms energy: -114.690859 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -265.961750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.961750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961750 (E_RNA) where: Base-Base interactions energy: -159.193 where: short stacking energy: -109.128 Base-Backbone interact. energy: -2.058 local terms energy: -104.710873 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -220.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.293026 (E_RNA) where: Base-Base interactions energy: -127.208 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.359 local terms energy: -92.726237 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -208.174684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.174684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.174684 (E_RNA) where: Base-Base interactions energy: -122.991 where: short stacking energy: -90.021 Base-Backbone interact. energy: 0.740 local terms energy: -85.924200 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -19.076 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -177.848190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.848190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.848190 (E_RNA) where: Base-Base interactions energy: -95.375 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.714 local terms energy: -81.759646 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -149.762709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.762709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.762709 (E_RNA) where: Base-Base interactions energy: -68.274 where: short stacking energy: -65.551 Base-Backbone interact. energy: -0.606 local terms energy: -80.882233 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -13.409 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -139.847400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.847400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.847400 (E_RNA) where: Base-Base interactions energy: -75.238 where: short stacking energy: -52.153 Base-Backbone interact. energy: -0.412 local terms energy: -64.197508 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -0.515 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -116.182699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.182699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.182699 (E_RNA) where: Base-Base interactions energy: -58.078 where: short stacking energy: -54.879 Base-Backbone interact. energy: 0.333 local terms energy: -58.437327 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -3.946 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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -124.534892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.534892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.534892 (E_RNA) where: Base-Base interactions energy: -54.212 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.287 local terms energy: -70.035474 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -271.703420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.703420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.703420 (E_RNA) where: Base-Base interactions energy: -158.615 where: short stacking energy: -118.409 Base-Backbone interact. energy: -0.459 local terms energy: -112.629325 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -295.394013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.394013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.394013 (E_RNA) where: Base-Base interactions energy: -184.781 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.002 local terms energy: -110.610469 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -247.285372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.285372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.285372 (E_RNA) where: Base-Base interactions energy: -153.790 where: short stacking energy: -95.856 Base-Backbone interact. energy: -0.006 local terms energy: -93.488532 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -211.522891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.522891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.522891 (E_RNA) where: Base-Base interactions energy: -128.137 where: short stacking energy: -101.556 Base-Backbone interact. energy: -0.818 local terms energy: -82.567760 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -23.064 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: 325 Temperature: 1.100000 Total energy: -220.927125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.927125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.927125 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.653 local terms energy: -101.513866 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -26.188 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -184.366736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.366736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.366736 (E_RNA) where: Base-Base interactions energy: -109.713 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.141 local terms energy: -74.512203 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -126.757650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.757650 (E_RNA) where: Base-Base interactions energy: -56.761 where: short stacking energy: -52.936 Base-Backbone interact. energy: -0.173 local terms energy: -69.823451 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -135.611901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.611901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.611901 (E_RNA) where: Base-Base interactions energy: -63.988 where: short stacking energy: -57.738 Base-Backbone interact. energy: 0.499 local terms energy: -72.122819 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -113.659334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.659334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.659334 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -38.235 Base-Backbone interact. energy: 0.733 local terms energy: -66.202551 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -2.456 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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -121.704319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.704319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.704319 (E_RNA) where: Base-Base interactions energy: -51.555 where: short stacking energy: -43.888 Base-Backbone interact. energy: 0.196 local terms energy: -70.345188 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -291.209689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.209689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.209689 (E_RNA) where: Base-Base interactions energy: -186.941 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.217 local terms energy: -104.052195 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -242.361249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.361249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.361249 (E_RNA) where: Base-Base interactions energy: -139.346 where: short stacking energy: -90.551 Base-Backbone interact. energy: -1.045 local terms energy: -101.970289 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -25.006 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: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -248.855401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.855401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.855401 (E_RNA) where: Base-Base interactions energy: -143.812 where: short stacking energy: -103.294 Base-Backbone interact. energy: -1.314 local terms energy: -103.729351 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -212.600668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.600668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.600668 (E_RNA) where: Base-Base interactions energy: -121.425 where: short stacking energy: -77.587 Base-Backbone interact. energy: 1.256 local terms energy: -92.432501 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -207.748488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.748488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.748488 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -81.393 Base-Backbone interact. energy: -0.011 local terms energy: -91.013561 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -18.673 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -196.694914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.694914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.694914 (E_RNA) where: Base-Base interactions energy: -113.294 where: short stacking energy: -76.599 Base-Backbone interact. energy: -0.313 local terms energy: -83.087457 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -162.151485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.151485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.151485 (E_RNA) where: Base-Base interactions energy: -94.303 where: short stacking energy: -64.428 Base-Backbone interact. energy: -2.403 local terms energy: -65.445572 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -8.970 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -138.607763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.607763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.607763 (E_RNA) where: Base-Base interactions energy: -74.792 where: short stacking energy: -56.230 Base-Backbone interact. energy: -0.207 local terms energy: -63.609419 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -7.041 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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -125.137411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.137411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.137411 (E_RNA) where: Base-Base interactions energy: -52.045 where: short stacking energy: -50.408 Base-Backbone interact. energy: -0.136 local terms energy: -72.956604 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -114.551520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.551520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.551520 (E_RNA) where: Base-Base interactions energy: -47.694 where: short stacking energy: -47.694 Base-Backbone interact. energy: -0.115 local terms energy: -66.741803 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -300.521801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.521801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.521801 (E_RNA) where: Base-Base interactions energy: -194.689 where: short stacking energy: -121.459 Base-Backbone interact. energy: -0.381 local terms energy: -105.452155 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -31.040 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: 327 Temperature: 0.950000 Total energy: -246.896275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.896275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.896275 (E_RNA) where: Base-Base interactions energy: -144.664 where: short stacking energy: -100.851 Base-Backbone interact. energy: -0.199 local terms energy: -102.033846 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -25.649 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -226.470246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.470246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.470246 (E_RNA) where: Base-Base interactions energy: -126.572 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.326 local terms energy: -99.572640 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -219.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.378287 (E_RNA) where: Base-Base interactions energy: -131.678 where: short stacking energy: -98.464 Base-Backbone interact. energy: -2.018 local terms energy: -85.682702 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -18.769 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -188.206808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.206808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.206808 (E_RNA) where: Base-Base interactions energy: -106.220 where: short stacking energy: -66.301 Base-Backbone interact. energy: -0.272 local terms energy: -81.714925 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -191.037631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.037631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.037631 (E_RNA) where: Base-Base interactions energy: -107.351 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.329 local terms energy: -83.356998 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -204.810906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.810906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.810906 (E_RNA) where: Base-Base interactions energy: -112.466 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.072 local terms energy: -92.273532 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -22.099 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: 327 Temperature: 1.250000 Total energy: -143.029469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.029469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.029469 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -60.586 Base-Backbone interact. energy: -0.161 local terms energy: -74.240352 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -130.293678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.293678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.293678 (E_RNA) where: Base-Base interactions energy: -54.772 where: short stacking energy: -54.772 Base-Backbone interact. energy: -0.130 local terms energy: -75.391434 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -115.273623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.273623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.273623 (E_RNA) where: Base-Base interactions energy: -51.135 where: short stacking energy: -47.949 Base-Backbone interact. energy: 1.522 local terms energy: -65.660087 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: 0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -289.008912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.008912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.008912 (E_RNA) where: Base-Base interactions energy: -176.065 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.015 local terms energy: -112.928870 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -241.438493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.438493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.438493 (E_RNA) where: Base-Base interactions energy: -148.737 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.291 local terms energy: -92.410614 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -21.896 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -228.259253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.259253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.259253 (E_RNA) where: Base-Base interactions energy: -134.280 where: short stacking energy: -99.848 Base-Backbone interact. energy: -0.000 local terms energy: -93.979120 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -236.511127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.511127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.511127 (E_RNA) where: Base-Base interactions energy: -130.545 where: short stacking energy: -98.936 Base-Backbone interact. energy: -1.098 local terms energy: -104.867514 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -183.530320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.530320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.530320 (E_RNA) where: Base-Base interactions energy: -99.081 where: short stacking energy: -62.279 Base-Backbone interact. energy: -0.373 local terms energy: -84.076899 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -215.380758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.380758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.380758 (E_RNA) where: Base-Base interactions energy: -122.440 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.001 local terms energy: -92.939560 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -8.801 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: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -164.191381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.191381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.191381 (E_RNA) where: Base-Base interactions energy: -88.415 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.305 local terms energy: -75.471193 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -11.073 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -138.391535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.391535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.391535 (E_RNA) where: Base-Base interactions energy: -64.863 where: short stacking energy: -50.781 Base-Backbone interact. energy: -0.378 local terms energy: -73.150911 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -121.576680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.576680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.576680 (E_RNA) where: Base-Base interactions energy: -54.563 where: short stacking energy: -53.571 Base-Backbone interact. energy: -0.037 local terms energy: -66.976363 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -119.697605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.697605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.697605 (E_RNA) where: Base-Base interactions energy: -52.043 where: short stacking energy: -51.223 Base-Backbone interact. energy: -0.236 local terms energy: -67.418849 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -291.500121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.500121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.500121 (E_RNA) where: Base-Base interactions energy: -181.609 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.126 local terms energy: -109.765395 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -24.459 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: 329 Temperature: 0.950000 Total energy: -239.133140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.133140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.133140 (E_RNA) where: Base-Base interactions energy: -141.970 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.824 local terms energy: -96.339093 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -238.270021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.270021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.270021 (E_RNA) where: Base-Base interactions energy: -145.480 where: short stacking energy: -92.143 Base-Backbone interact. energy: -0.137 local terms energy: -92.652349 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -193.246863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.246863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.246863 (E_RNA) where: Base-Base interactions energy: -108.852 where: short stacking energy: -68.689 Base-Backbone interact. energy: -0.061 local terms energy: -84.333781 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -212.120203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.120203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.120203 (E_RNA) where: Base-Base interactions energy: -129.545 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.094 local terms energy: -82.480979 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -13.903 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: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -211.674572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.674572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.674572 (E_RNA) where: Base-Base interactions energy: -127.130 where: short stacking energy: -93.218 Base-Backbone interact. energy: -0.008 local terms energy: -84.536411 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -16.375 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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -138.510940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.510940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.510940 (E_RNA) where: Base-Base interactions energy: -61.945 where: short stacking energy: -57.748 Base-Backbone interact. energy: -0.216 local terms energy: -76.349848 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -133.321150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.321150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.321150 (E_RNA) where: Base-Base interactions energy: -55.635 where: short stacking energy: -55.351 Base-Backbone interact. energy: -0.065 local terms energy: -77.620975 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -12.182 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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -123.340668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.340668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.340668 (E_RNA) where: Base-Base interactions energy: -42.688 where: short stacking energy: -42.688 Base-Backbone interact. energy: 1.107 local terms energy: -81.759561 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -9.626 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: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -104.293990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.293990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.293990 (E_RNA) where: Base-Base interactions energy: -44.463 where: short stacking energy: -44.463 Base-Backbone interact. energy: -0.126 local terms energy: -59.704961 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: 0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -302.832862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.832862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.832862 (E_RNA) where: Base-Base interactions energy: -187.677 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.150 local terms energy: -115.005832 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -229.643032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.643032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.643032 (E_RNA) where: Base-Base interactions energy: -131.073 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.109 local terms energy: -98.461590 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -246.021102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.021102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.021102 (E_RNA) where: Base-Base interactions energy: -143.911 where: short stacking energy: -111.711 Base-Backbone interact. energy: -1.424 local terms energy: -100.686182 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -202.725830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.725830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.725830 (E_RNA) where: Base-Base interactions energy: -112.738 where: short stacking energy: -72.787 Base-Backbone interact. energy: -0.447 local terms energy: -89.541170 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -11.780 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -193.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.743706 (E_RNA) where: Base-Base interactions energy: -106.877 where: short stacking energy: -76.968 Base-Backbone interact. energy: -0.133 local terms energy: -86.733945 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -192.871871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.871871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.871871 (E_RNA) where: Base-Base interactions energy: -114.139 where: short stacking energy: -74.237 Base-Backbone interact. energy: -0.084 local terms energy: -78.649307 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -13.552 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: 330 Temperature: 1.200000 Total energy: -147.163646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.163646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.163646 (E_RNA) where: Base-Base interactions energy: -68.853 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.153 local terms energy: -78.157530 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -130.527452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.527452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.527452 (E_RNA) where: Base-Base interactions energy: -54.650 where: short stacking energy: -54.342 Base-Backbone interact. energy: -1.013 local terms energy: -74.864225 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -5.152 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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -121.978669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.978669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.978669 (E_RNA) where: Base-Base interactions energy: -50.182 where: short stacking energy: -50.098 Base-Backbone interact. energy: -0.291 local terms energy: -71.505835 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -121.734236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.734236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.734236 (E_RNA) where: Base-Base interactions energy: -48.474 where: short stacking energy: -45.563 Base-Backbone interact. energy: -0.502 local terms energy: -72.758623 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -292.946523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.946523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.946523 (E_RNA) where: Base-Base interactions energy: -184.521 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.084 local terms energy: -108.341285 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -243.554710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.554710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.554710 (E_RNA) where: Base-Base interactions energy: -146.903 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.714 local terms energy: -95.937371 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -16.606 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -225.173948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.173948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.173948 (E_RNA) where: Base-Base interactions energy: -129.360 where: short stacking energy: -85.744 Base-Backbone interact. energy: -0.065 local terms energy: -95.748534 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -215.061733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.061733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.061733 (E_RNA) where: Base-Base interactions energy: -120.100 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.060 local terms energy: -94.901347 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -233.037462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.037462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.037462 (E_RNA) where: Base-Base interactions energy: -131.563 where: short stacking energy: -103.980 Base-Backbone interact. energy: -0.125 local terms energy: -101.349469 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -11.365 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -211.523505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.523505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.523505 (E_RNA) where: Base-Base interactions energy: -111.098 where: short stacking energy: -80.312 Base-Backbone interact. energy: -0.011 local terms energy: -100.414355 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -18.950 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -143.652466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.652466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.652466 (E_RNA) where: Base-Base interactions energy: -70.496 where: short stacking energy: -65.823 Base-Backbone interact. energy: -0.269 local terms energy: -72.887230 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -13.389 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: 331 Temperature: 1.250000 Total energy: -121.225700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.225700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.225700 (E_RNA) where: Base-Base interactions energy: -47.476 where: short stacking energy: -45.774 Base-Backbone interact. energy: -0.173 local terms energy: -73.577232 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -10.822 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: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -123.934581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.934581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.934581 (E_RNA) where: Base-Base interactions energy: -54.749 where: short stacking energy: -54.749 Base-Backbone interact. energy: 0.056 local terms energy: -69.242044 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -2.137 tors. eta vs tors. theta energy: -9.575 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: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -123.120992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.120992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.120992 (E_RNA) where: Base-Base interactions energy: -53.424 where: short stacking energy: -52.329 Base-Backbone interact. energy: -1.027 local terms energy: -68.669927 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -6.971 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: 332 Temperature: 0.900000 Total energy: -308.164192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.164192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.164192 (E_RNA) where: Base-Base interactions energy: -186.688 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.489 local terms energy: -120.986720 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -251.987537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.987537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.987537 (E_RNA) where: Base-Base interactions energy: -149.224 where: short stacking energy: -106.921 Base-Backbone interact. energy: -1.504 local terms energy: -101.259705 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -224.098479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.098479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.098479 (E_RNA) where: Base-Base interactions energy: -128.711 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.076 local terms energy: -95.311457 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -223.365974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.365974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.365974 (E_RNA) where: Base-Base interactions energy: -129.986 where: short stacking energy: -104.691 Base-Backbone interact. energy: -0.023 local terms energy: -93.356246 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -22.493 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -220.039677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.039677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.039677 (E_RNA) where: Base-Base interactions energy: -125.162 where: short stacking energy: -96.016 Base-Backbone interact. energy: 0.063 local terms energy: -94.940686 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -22.354 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -208.973545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.973545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.973545 (E_RNA) where: Base-Base interactions energy: -116.759 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.959 local terms energy: -91.255389 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -22.032 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -153.096201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.096201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.096201 (E_RNA) where: Base-Base interactions energy: -65.739 where: short stacking energy: -54.164 Base-Backbone interact. energy: -0.111 local terms energy: -87.246196 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -132.959044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.959044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.959044 (E_RNA) where: Base-Base interactions energy: -55.441 where: short stacking energy: -54.540 Base-Backbone interact. energy: -0.091 local terms energy: -77.426296 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -122.001843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.001843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.001843 (E_RNA) where: Base-Base interactions energy: -53.444 where: short stacking energy: -52.187 Base-Backbone interact. energy: -0.153 local terms energy: -68.405474 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -113.085146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.085146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.085146 (E_RNA) where: Base-Base interactions energy: -46.136 where: short stacking energy: -45.569 Base-Backbone interact. energy: -0.228 local terms energy: -66.720921 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -297.153961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.153961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.153961 (E_RNA) where: Base-Base interactions energy: -182.850 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.101 local terms energy: -114.202743 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -17.920 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -233.307100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.307100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.307100 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -98.818 Base-Backbone interact. energy: -0.089 local terms energy: -99.318622 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -250.430551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.430551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.430551 (E_RNA) where: Base-Base interactions energy: -138.843 where: short stacking energy: -101.491 Base-Backbone interact. energy: -0.145 local terms energy: -111.442253 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -221.788762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.788762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.788762 (E_RNA) where: Base-Base interactions energy: -124.576 where: short stacking energy: -80.852 Base-Backbone interact. energy: -2.563 local terms energy: -94.650395 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -213.964046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.964046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.964046 (E_RNA) where: Base-Base interactions energy: -118.135 where: short stacking energy: -90.028 Base-Backbone interact. energy: -0.007 local terms energy: -95.821535 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -207.145929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.145929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.145929 (E_RNA) where: Base-Base interactions energy: -119.621 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.110 local terms energy: -87.414657 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -147.896369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.896369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.896369 (E_RNA) where: Base-Base interactions energy: -70.914 where: short stacking energy: -65.204 Base-Backbone interact. energy: 0.041 local terms energy: -77.023349 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -11.525 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: 333 Temperature: 1.250000 Total energy: -119.376667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.376667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.376667 (E_RNA) where: Base-Base interactions energy: -47.965 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.643 local terms energy: -70.768889 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -8.004 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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -118.653992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.653992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.653992 (E_RNA) where: Base-Base interactions energy: -49.185 where: short stacking energy: -47.761 Base-Backbone interact. energy: -0.173 local terms energy: -69.295718 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -125.167570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.167570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.167570 (E_RNA) where: Base-Base interactions energy: -53.298 where: short stacking energy: -51.038 Base-Backbone interact. energy: 0.319 local terms energy: -72.188871 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -286.871005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.871005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.871005 (E_RNA) where: Base-Base interactions energy: -186.620 where: short stacking energy: -113.471 Base-Backbone interact. energy: -1.061 local terms energy: -99.189559 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -13.586 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -240.707129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.707129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.707129 (E_RNA) where: Base-Base interactions energy: -147.284 where: short stacking energy: -103.349 Base-Backbone interact. energy: -0.028 local terms energy: -93.394839 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -23.257 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: 334 Temperature: 1.000000 Total energy: -255.757031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.757031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.757031 (E_RNA) where: Base-Base interactions energy: -149.737 where: short stacking energy: -105.396 Base-Backbone interact. energy: -1.050 local terms energy: -104.970569 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -208.623300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.623300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.623300 (E_RNA) where: Base-Base interactions energy: -115.531 where: short stacking energy: -76.468 Base-Backbone interact. energy: -0.743 local terms energy: -92.350068 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -14.435 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: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -196.768059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.768059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.768059 (E_RNA) where: Base-Base interactions energy: -113.313 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.137 local terms energy: -83.317734 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -14.179 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -151.848345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.848345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.848345 (E_RNA) where: Base-Base interactions energy: -69.905 where: short stacking energy: -45.044 Base-Backbone interact. energy: -0.468 local terms energy: -81.476059 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -3.368 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -133.977927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.977927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.977927 (E_RNA) where: Base-Base interactions energy: -61.791 where: short stacking energy: -60.782 Base-Backbone interact. energy: -0.217 local terms energy: -71.969818 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -6.355 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: 334 Temperature: 1.250000 Total energy: -178.414086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.414086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.414086 (E_RNA) where: Base-Base interactions energy: -101.618 where: short stacking energy: -68.686 Base-Backbone interact. energy: -0.426 local terms energy: -76.369353 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -16.804 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -124.179126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.179126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.179126 (E_RNA) where: Base-Base interactions energy: -55.474 where: short stacking energy: -53.832 Base-Backbone interact. energy: -0.018 local terms energy: -68.687277 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -10.257 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: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -109.694253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.694253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.694253 (E_RNA) where: Base-Base interactions energy: -45.863 where: short stacking energy: -32.332 Base-Backbone interact. energy: 0.932 local terms energy: -64.762727 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: 3.951 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -291.924456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.924456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.924456 (E_RNA) where: Base-Base interactions energy: -181.531 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.005 local terms energy: -110.389119 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -265.495603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.495603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.495603 (E_RNA) where: Base-Base interactions energy: -167.316 where: short stacking energy: -116.168 Base-Backbone interact. energy: 0.306 local terms energy: -98.485107 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -27.162 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: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -232.985956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.985956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.985956 (E_RNA) where: Base-Base interactions energy: -136.358 where: short stacking energy: -99.693 Base-Backbone interact. energy: 0.109 local terms energy: -96.736982 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -22.622 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -227.763041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.763041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.763041 (E_RNA) where: Base-Base interactions energy: -130.330 where: short stacking energy: -99.938 Base-Backbone interact. energy: 0.240 local terms energy: -97.672376 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -22.834 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -215.025563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.025563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.025563 (E_RNA) where: Base-Base interactions energy: -119.828 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.728 local terms energy: -94.469602 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -17.676 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -155.692768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.692768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.692768 (E_RNA) where: Base-Base interactions energy: -70.600 where: short stacking energy: -64.604 Base-Backbone interact. energy: -0.796 local terms energy: -84.296863 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -128.683729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.683729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.683729 (E_RNA) where: Base-Base interactions energy: -57.190 where: short stacking energy: -52.247 Base-Backbone interact. energy: 0.028 local terms energy: -71.521883 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -187.500999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.500999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.500999 (E_RNA) where: Base-Base interactions energy: -103.184 where: short stacking energy: -71.709 Base-Backbone interact. energy: -0.079 local terms energy: -84.237602 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -126.090110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.090110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.090110 (E_RNA) where: Base-Base interactions energy: -50.900 where: short stacking energy: -39.344 Base-Backbone interact. energy: 1.141 local terms energy: -76.331145 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -11.152 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -117.135098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.135098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.135098 (E_RNA) where: Base-Base interactions energy: -51.669 where: short stacking energy: -44.206 Base-Backbone interact. energy: -0.140 local terms energy: -65.325709 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -272.711745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.711745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.711745 (E_RNA) where: Base-Base interactions energy: -167.039 where: short stacking energy: -119.648 Base-Backbone interact. energy: -0.352 local terms energy: -105.320465 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -288.545857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.545857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.545857 (E_RNA) where: Base-Base interactions energy: -172.796 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.415 local terms energy: -115.334635 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -237.643228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.643228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.643228 (E_RNA) where: Base-Base interactions energy: -144.229 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.689 local terms energy: -92.725136 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -15.134 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: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -218.085713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.085713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.085713 (E_RNA) where: Base-Base interactions energy: -117.667 where: short stacking energy: -88.756 Base-Backbone interact. energy: -0.040 local terms energy: -100.378261 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -204.249869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.249869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.249869 (E_RNA) where: Base-Base interactions energy: -112.805 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.016 local terms energy: -91.429697 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -152.518780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.518780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.518780 (E_RNA) where: Base-Base interactions energy: -74.779 where: short stacking energy: -74.225 Base-Backbone interact. energy: -0.101 local terms energy: -77.638751 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -174.752488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.752488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.752488 (E_RNA) where: Base-Base interactions energy: -96.677 where: short stacking energy: -73.345 Base-Backbone interact. energy: -0.321 local terms energy: -77.755226 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -128.924600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.924600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.924600 (E_RNA) where: Base-Base interactions energy: -59.709 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.193 local terms energy: -69.023066 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -7.885 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -126.655285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.655285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.655285 (E_RNA) where: Base-Base interactions energy: -55.338 where: short stacking energy: -53.045 Base-Backbone interact. energy: 0.125 local terms energy: -71.442466 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -112.760074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.760074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.760074 (E_RNA) where: Base-Base interactions energy: -46.360 where: short stacking energy: -38.235 Base-Backbone interact. energy: 0.340 local terms energy: -66.740065 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -271.899220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.899220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.899220 (E_RNA) where: Base-Base interactions energy: -167.774 where: short stacking energy: -110.339 Base-Backbone interact. energy: -0.671 local terms energy: -103.453721 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -267.900676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.900676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.900676 (E_RNA) where: Base-Base interactions energy: -169.157 where: short stacking energy: -104.329 Base-Backbone interact. energy: -0.978 local terms energy: -97.765868 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -236.143580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.143580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.143580 (E_RNA) where: Base-Base interactions energy: -140.123 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.743 local terms energy: -95.277429 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -24.107 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: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -226.018613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.018613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.018613 (E_RNA) where: Base-Base interactions energy: -132.339 where: short stacking energy: -96.650 Base-Backbone interact. energy: -0.012 local terms energy: -93.667876 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -188.649410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.649410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.649410 (E_RNA) where: Base-Base interactions energy: -103.040 where: short stacking energy: -69.876 Base-Backbone interact. energy: -0.049 local terms energy: -85.560022 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -162.662418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.662418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.662418 (E_RNA) where: Base-Base interactions energy: -90.280 where: short stacking energy: -57.737 Base-Backbone interact. energy: -0.279 local terms energy: -72.102460 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -142.121468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.121468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.121468 (E_RNA) where: Base-Base interactions energy: -66.881 where: short stacking energy: -58.779 Base-Backbone interact. energy: -0.067 local terms energy: -75.174143 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -5.849 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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -125.513138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.513138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.513138 (E_RNA) where: Base-Base interactions energy: -57.833 where: short stacking energy: -53.982 Base-Backbone interact. energy: 0.511 local terms energy: -68.190384 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -6.756 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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -130.639960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.639960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.639960 (E_RNA) where: Base-Base interactions energy: -56.421 where: short stacking energy: -52.641 Base-Backbone interact. energy: -0.423 local terms energy: -73.795528 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -115.119971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.119971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.119971 (E_RNA) where: Base-Base interactions energy: -58.195 where: short stacking energy: -57.150 Base-Backbone interact. energy: -0.688 local terms energy: -56.236571 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -287.803880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.803880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.803880 (E_RNA) where: Base-Base interactions energy: -175.891 where: short stacking energy: -115.062 Base-Backbone interact. energy: -0.002 local terms energy: -111.910519 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -290.589884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.589884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.589884 (E_RNA) where: Base-Base interactions energy: -175.806 where: short stacking energy: -111.680 Base-Backbone interact. energy: -0.363 local terms energy: -114.421103 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -30.904 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -256.882981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.882981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.882981 (E_RNA) where: Base-Base interactions energy: -158.170 where: short stacking energy: -116.639 Base-Backbone interact. energy: 0.136 local terms energy: -98.849557 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -15.311 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: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -229.471302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.471302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.471302 (E_RNA) where: Base-Base interactions energy: -129.343 where: short stacking energy: -100.786 Base-Backbone interact. energy: -0.229 local terms energy: -99.898773 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -29.163 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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -177.308482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.308482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.308482 (E_RNA) where: Base-Base interactions energy: -96.661 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.547 local terms energy: -80.100362 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -8.434 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -191.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.146616 (E_RNA) where: Base-Base interactions energy: -108.754 where: short stacking energy: -68.760 Base-Backbone interact. energy: 1.164 local terms energy: -83.556269 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -128.665388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.665388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.665388 (E_RNA) where: Base-Base interactions energy: -51.017 where: short stacking energy: -46.243 Base-Backbone interact. energy: 0.537 local terms energy: -78.185816 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -3.480 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: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -137.641455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.641455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.641455 (E_RNA) where: Base-Base interactions energy: -70.962 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.530 local terms energy: -66.150164 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -143.933877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.933877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.933877 (E_RNA) where: Base-Base interactions energy: -76.042 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.024 local terms energy: -67.868020 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -10.783 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -102.696143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.696143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.696143 (E_RNA) where: Base-Base interactions energy: -48.609 where: short stacking energy: -48.609 Base-Backbone interact. energy: -0.319 local terms energy: -53.768800 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -294.362993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.362993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.362993 (E_RNA) where: Base-Base interactions energy: -184.588 where: short stacking energy: -118.601 Base-Backbone interact. energy: -1.075 local terms energy: -108.700689 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -285.489092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.489092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.489092 (E_RNA) where: Base-Base interactions energy: -177.944 where: short stacking energy: -114.981 Base-Backbone interact. energy: -0.725 local terms energy: -106.819783 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -257.618570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.618570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.618570 (E_RNA) where: Base-Base interactions energy: -158.076 where: short stacking energy: -117.792 Base-Backbone interact. energy: 1.318 local terms energy: -100.860638 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -30.375 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: 339 Temperature: 1.050000 Total energy: -211.800485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.800485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.800485 (E_RNA) where: Base-Base interactions energy: -115.082 where: short stacking energy: -91.783 Base-Backbone interact. energy: -0.241 local terms energy: -96.477449 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -201.075105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.075105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.075105 (E_RNA) where: Base-Base interactions energy: -110.604 where: short stacking energy: -77.320 Base-Backbone interact. energy: -0.346 local terms energy: -90.124672 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -20.354 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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -157.746578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.746578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.746578 (E_RNA) where: Base-Base interactions energy: -79.702 where: short stacking energy: -79.702 Base-Backbone interact. energy: -0.128 local terms energy: -77.916783 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -10.970 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -189.199283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.199283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.199283 (E_RNA) where: Base-Base interactions energy: -108.136 where: short stacking energy: -74.706 Base-Backbone interact. energy: -0.146 local terms energy: -80.916548 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -152.065108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.065108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.065108 (E_RNA) where: Base-Base interactions energy: -81.463 where: short stacking energy: -59.747 Base-Backbone interact. energy: 0.052 local terms energy: -70.653933 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -7.711 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -129.988275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.988275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.988275 (E_RNA) where: Base-Base interactions energy: -58.408 where: short stacking energy: -55.783 Base-Backbone interact. energy: -0.152 local terms energy: -71.428369 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -8.458 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: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -116.953192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.953192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.953192 (E_RNA) where: Base-Base interactions energy: -49.911 where: short stacking energy: -49.911 Base-Backbone interact. energy: -0.225 local terms energy: -66.816923 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -296.029878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.029878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.029878 (E_RNA) where: Base-Base interactions energy: -185.310 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.403 local terms energy: -110.317304 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -33.206 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -281.540696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.540696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.540696 (E_RNA) where: Base-Base interactions energy: -172.308 where: short stacking energy: -108.414 Base-Backbone interact. energy: -1.077 local terms energy: -108.155823 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -30.129 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: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -252.687051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.687051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.687051 (E_RNA) where: Base-Base interactions energy: -148.334 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.227 local terms energy: -104.126475 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -215.681039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.681039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.681039 (E_RNA) where: Base-Base interactions energy: -126.864 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.286 local terms energy: -88.531343 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -17.456 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -213.251685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.251685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.251685 (E_RNA) where: Base-Base interactions energy: -126.364 where: short stacking energy: -93.923 Base-Backbone interact. energy: -0.171 local terms energy: -86.717190 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -19.343 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: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -138.738055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.738055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.738055 (E_RNA) where: Base-Base interactions energy: -55.946 where: short stacking energy: -49.357 Base-Backbone interact. energy: -0.180 local terms energy: -82.612192 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -143.510012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.510012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.510012 (E_RNA) where: Base-Base interactions energy: -60.000 where: short stacking energy: -59.543 Base-Backbone interact. energy: -0.408 local terms energy: -83.102553 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -151.565737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.565737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.565737 (E_RNA) where: Base-Base interactions energy: -76.666 where: short stacking energy: -49.920 Base-Backbone interact. energy: -0.060 local terms energy: -74.839783 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -121.502447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.502447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.502447 (E_RNA) where: Base-Base interactions energy: -53.196 where: short stacking energy: -53.196 Base-Backbone interact. energy: 2.412 local terms energy: -70.718601 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -5.565 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -117.679423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.679423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.679423 (E_RNA) where: Base-Base interactions energy: -54.327 where: short stacking energy: -43.022 Base-Backbone interact. energy: -0.263 local terms energy: -63.088780 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -296.248905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.248905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.248905 (E_RNA) where: Base-Base interactions energy: -180.525 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.281 local terms energy: -115.442434 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -287.274482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.274482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.274482 (E_RNA) where: Base-Base interactions energy: -177.728 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.275 local terms energy: -109.270931 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -32.455 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -235.872668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.872668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.872668 (E_RNA) where: Base-Base interactions energy: -133.760 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.944 local terms energy: -101.168557 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -25.060 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: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -214.914158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.914158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.914158 (E_RNA) where: Base-Base interactions energy: -118.491 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.171 local terms energy: -96.252543 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -16.313 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: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -196.435165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.435165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.435165 (E_RNA) where: Base-Base interactions energy: -115.262 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.047 local terms energy: -81.126960 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -161.283285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.283285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.283285 (E_RNA) where: Base-Base interactions energy: -74.857 where: short stacking energy: -74.857 Base-Backbone interact. energy: -0.215 local terms energy: -86.212030 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -16.038 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -137.301774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.301774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.301774 (E_RNA) where: Base-Base interactions energy: -57.825 where: short stacking energy: -57.825 Base-Backbone interact. energy: -1.106 local terms energy: -78.370451 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -131.355617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.355617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.355617 (E_RNA) where: Base-Base interactions energy: -58.057 where: short stacking energy: -48.204 Base-Backbone interact. energy: 1.398 local terms energy: -74.696715 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -142.816359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.816359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.816359 (E_RNA) where: Base-Base interactions energy: -82.309 where: short stacking energy: -55.361 Base-Backbone interact. energy: -0.239 local terms energy: -60.268411 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -4.708 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -121.335769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.335769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.335769 (E_RNA) where: Base-Base interactions energy: -54.874 where: short stacking energy: -50.122 Base-Backbone interact. energy: -1.453 local terms energy: -65.009418 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -5.140 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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -300.922653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.922653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.922653 (E_RNA) where: Base-Base interactions energy: -191.895 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.396 local terms energy: -108.631271 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -33.623 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: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -285.073164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.073164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.073164 (E_RNA) where: Base-Base interactions energy: -179.141 where: short stacking energy: -122.454 Base-Backbone interact. energy: -0.001 local terms energy: -105.931206 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -235.779853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.779853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.779853 (E_RNA) where: Base-Base interactions energy: -128.529 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.040 local terms energy: -107.211412 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -24.953 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -215.799378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.799378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.799378 (E_RNA) where: Base-Base interactions energy: -126.564 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.134 local terms energy: -89.100756 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -166.992055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.992055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.992055 (E_RNA) where: Base-Base interactions energy: -91.241 where: short stacking energy: -87.587 Base-Backbone interact. energy: -0.305 local terms energy: -75.446781 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -186.116900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.116900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.116900 (E_RNA) where: Base-Base interactions energy: -107.034 where: short stacking energy: -81.226 Base-Backbone interact. energy: -0.298 local terms energy: -78.784824 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -141.596194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.596194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.596194 (E_RNA) where: Base-Base interactions energy: -71.440 where: short stacking energy: -70.628 Base-Backbone interact. energy: -0.193 local terms energy: -69.962707 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -10.267 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -125.192073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.192073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.192073 (E_RNA) where: Base-Base interactions energy: -60.763 where: short stacking energy: -46.678 Base-Backbone interact. energy: -0.078 local terms energy: -64.351318 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: 0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -127.579354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.579354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.579354 (E_RNA) where: Base-Base interactions energy: -67.559 where: short stacking energy: -62.428 Base-Backbone interact. energy: 1.488 local terms energy: -61.508247 where: bonds (distance) C4'-P energy: -9.989 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -117.246168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.246168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.246168 (E_RNA) where: Base-Base interactions energy: -52.838 where: short stacking energy: -40.909 Base-Backbone interact. energy: -0.189 local terms energy: -64.218811 where: bonds (distance) C4'-P energy: -8.734 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -305.388913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.388913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.388913 (E_RNA) where: Base-Base interactions energy: -196.835 where: short stacking energy: -120.761 Base-Backbone interact. energy: 1.565 local terms energy: -110.119217 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -29.304 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: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -283.455970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.455970 (E_RNA) where: Base-Base interactions energy: -173.805 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.506 local terms energy: -109.145072 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -226.268295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.268295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.268295 (E_RNA) where: Base-Base interactions energy: -126.410 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.027 local terms energy: -99.831746 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -21.524 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -227.802069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.802069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.802069 (E_RNA) where: Base-Base interactions energy: -130.245 where: short stacking energy: -97.665 Base-Backbone interact. energy: -0.187 local terms energy: -97.369308 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -171.653601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.653601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.653601 (E_RNA) where: Base-Base interactions energy: -85.083 where: short stacking energy: -81.162 Base-Backbone interact. energy: -0.106 local terms energy: -86.464188 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -194.662250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.662250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.662250 (E_RNA) where: Base-Base interactions energy: -104.179 where: short stacking energy: -69.581 Base-Backbone interact. energy: -0.257 local terms energy: -90.226188 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -153.386432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.386432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.386432 (E_RNA) where: Base-Base interactions energy: -80.793 where: short stacking energy: -72.741 Base-Backbone interact. energy: -0.122 local terms energy: -72.471079 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -139.854726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.854726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.854726 (E_RNA) where: Base-Base interactions energy: -60.332 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.154 local terms energy: -79.368683 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -126.497565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.497565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.497565 (E_RNA) where: Base-Base interactions energy: -56.422 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.319 local terms energy: -69.756615 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -121.631040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.631040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.631040 (E_RNA) where: Base-Base interactions energy: -50.414 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.126 local terms energy: -71.091474 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -293.455223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.455223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.455223 (E_RNA) where: Base-Base interactions energy: -182.646 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.714 local terms energy: -110.095494 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -290.212309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.212309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.212309 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.015 local terms energy: -111.949059 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -225.136467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.136467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.136467 (E_RNA) where: Base-Base interactions energy: -133.415 where: short stacking energy: -89.026 Base-Backbone interact. energy: 0.241 local terms energy: -91.962687 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -18.266 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -217.334460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.334460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.334460 (E_RNA) where: Base-Base interactions energy: -122.810 where: short stacking energy: -86.791 Base-Backbone interact. energy: -0.137 local terms energy: -94.387047 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -23.856 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -194.231326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.231326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.231326 (E_RNA) where: Base-Base interactions energy: -106.780 where: short stacking energy: -77.244 Base-Backbone interact. energy: -0.099 local terms energy: -87.351834 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -16.689 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -181.926746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.926746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.926746 (E_RNA) where: Base-Base interactions energy: -93.792 where: short stacking energy: -68.409 Base-Backbone interact. energy: -0.453 local terms energy: -87.682007 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -146.702665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.702665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.702665 (E_RNA) where: Base-Base interactions energy: -63.969 where: short stacking energy: -61.580 Base-Backbone interact. energy: -0.699 local terms energy: -82.034707 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -130.691042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.691042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.691042 (E_RNA) where: Base-Base interactions energy: -57.098 where: short stacking energy: -57.098 Base-Backbone interact. energy: -0.127 local terms energy: -73.465576 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -118.162140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.162140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.162140 (E_RNA) where: Base-Base interactions energy: -56.731 where: short stacking energy: -42.035 Base-Backbone interact. energy: -0.132 local terms energy: -61.299537 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -1.255 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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -116.845163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.845163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.845163 (E_RNA) where: Base-Base interactions energy: -48.686 where: short stacking energy: -45.049 Base-Backbone interact. energy: -0.308 local terms energy: -67.850421 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -296.537471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.537471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.537471 (E_RNA) where: Base-Base interactions energy: -185.207 where: short stacking energy: -112.835 Base-Backbone interact. energy: -1.563 local terms energy: -109.767061 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -14.446 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -288.675416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.675416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.675416 (E_RNA) where: Base-Base interactions energy: -185.525 where: short stacking energy: -114.653 Base-Backbone interact. energy: -1.198 local terms energy: -101.952496 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -27.785 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -247.217455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.217455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.217455 (E_RNA) where: Base-Base interactions energy: -152.343 where: short stacking energy: -99.682 Base-Backbone interact. energy: 0.662 local terms energy: -95.536627 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -203.235632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.235632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.235632 (E_RNA) where: Base-Base interactions energy: -116.893 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.472 local terms energy: -85.870812 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -12.445 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -196.729589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.729589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.729589 (E_RNA) where: Base-Base interactions energy: -113.182 where: short stacking energy: -88.476 Base-Backbone interact. energy: -0.029 local terms energy: -83.518098 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -17.907 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -140.287192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.287192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.287192 (E_RNA) where: Base-Base interactions energy: -63.794 where: short stacking energy: -62.346 Base-Backbone interact. energy: 0.428 local terms energy: -76.921915 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -200.992347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.992347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.992347 (E_RNA) where: Base-Base interactions energy: -116.183 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.100 local terms energy: -84.709429 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -120.053671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.053671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.053671 (E_RNA) where: Base-Base interactions energy: -47.754 where: short stacking energy: -46.443 Base-Backbone interact. energy: -0.195 local terms energy: -72.104394 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -124.814162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.814162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.814162 (E_RNA) where: Base-Base interactions energy: -51.417 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.104 local terms energy: -73.293076 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -12.039 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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -114.497477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.497477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.497477 (E_RNA) where: Base-Base interactions energy: -51.766 where: short stacking energy: -44.621 Base-Backbone interact. energy: -0.533 local terms energy: -62.197796 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -282.531847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.531847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.531847 (E_RNA) where: Base-Base interactions energy: -183.386 where: short stacking energy: -106.530 Base-Backbone interact. energy: -1.957 local terms energy: -97.189223 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -25.351 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -282.877272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.877272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.877272 (E_RNA) where: Base-Base interactions energy: -173.692 where: short stacking energy: -109.686 Base-Backbone interact. energy: -1.222 local terms energy: -107.962608 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -24.439 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -230.307053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.307053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.307053 (E_RNA) where: Base-Base interactions energy: -135.667 where: short stacking energy: -82.913 Base-Backbone interact. energy: -0.622 local terms energy: -94.018356 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -213.574860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.574860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.574860 (E_RNA) where: Base-Base interactions energy: -116.936 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.121 local terms energy: -96.517600 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -22.735 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: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -236.883258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.883258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.883258 (E_RNA) where: Base-Base interactions energy: -143.211 where: short stacking energy: -109.222 Base-Backbone interact. energy: -0.058 local terms energy: -93.614277 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -152.384068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.384068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.384068 (E_RNA) where: Base-Base interactions energy: -70.624 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.160 local terms energy: -81.600695 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -194.215351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.215351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.215351 (E_RNA) where: Base-Base interactions energy: -114.146 where: short stacking energy: -70.147 Base-Backbone interact. energy: -0.179 local terms energy: -79.890796 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -127.249072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.249072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.249072 (E_RNA) where: Base-Base interactions energy: -55.555 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.019 local terms energy: -71.674887 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -112.257868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.257868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.257868 (E_RNA) where: Base-Base interactions energy: -46.211 where: short stacking energy: -36.682 Base-Backbone interact. energy: -1.290 local terms energy: -64.757312 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -121.231417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.231417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.231417 (E_RNA) where: Base-Base interactions energy: -53.572 where: short stacking energy: -53.162 Base-Backbone interact. energy: -0.310 local terms energy: -67.349363 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -278.864118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.864118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.864118 (E_RNA) where: Base-Base interactions energy: -173.825 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.089 local terms energy: -104.949538 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -27.978 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: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -280.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.779612 (E_RNA) where: Base-Base interactions energy: -173.291 where: short stacking energy: -106.038 Base-Backbone interact. energy: -0.502 local terms energy: -106.985707 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -232.910600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.910600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.910600 (E_RNA) where: Base-Base interactions energy: -144.506 where: short stacking energy: -97.819 Base-Backbone interact. energy: 0.090 local terms energy: -88.494237 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -215.987076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.987076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.987076 (E_RNA) where: Base-Base interactions energy: -136.357 where: short stacking energy: -85.899 Base-Backbone interact. energy: 3.286 local terms energy: -82.915840 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -222.973088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.973088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.973088 (E_RNA) where: Base-Base interactions energy: -123.700 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.406 local terms energy: -98.867138 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -183.762049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.762049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.762049 (E_RNA) where: Base-Base interactions energy: -109.745 where: short stacking energy: -74.494 Base-Backbone interact. energy: 1.638 local terms energy: -75.654216 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -126.304528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.304528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.304528 (E_RNA) where: Base-Base interactions energy: -48.328 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.211 local terms energy: -77.765612 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -140.925209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.925209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.925209 (E_RNA) where: Base-Base interactions energy: -58.731 where: short stacking energy: -58.577 Base-Backbone interact. energy: -0.141 local terms energy: -82.052720 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -122.177530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.177530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.177530 (E_RNA) where: Base-Base interactions energy: -61.320 where: short stacking energy: -49.174 Base-Backbone interact. energy: 0.669 local terms energy: -61.526325 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -8.482 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -112.430533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.430533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.430533 (E_RNA) where: Base-Base interactions energy: -47.817 where: short stacking energy: -47.645 Base-Backbone interact. energy: -0.708 local terms energy: -63.905363 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -288.246002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.246002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.246002 (E_RNA) where: Base-Base interactions energy: -178.414 where: short stacking energy: -112.915 Base-Backbone interact. energy: -0.013 local terms energy: -109.818740 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.978 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: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -284.167252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.167252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.167252 (E_RNA) where: Base-Base interactions energy: -179.882 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.608 local terms energy: -103.676755 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -26.257 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -227.674839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.674839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.674839 (E_RNA) where: Base-Base interactions energy: -118.456 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.132 local terms energy: -109.087097 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -23.002 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -198.750873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.750873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.750873 (E_RNA) where: Base-Base interactions energy: -114.060 where: short stacking energy: -80.253 Base-Backbone interact. energy: -0.237 local terms energy: -84.453897 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -208.324062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.324062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.324062 (E_RNA) where: Base-Base interactions energy: -126.275 where: short stacking energy: -97.277 Base-Backbone interact. energy: 0.923 local terms energy: -82.972064 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -183.385700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.385700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.385700 (E_RNA) where: Base-Base interactions energy: -114.154 where: short stacking energy: -74.646 Base-Backbone interact. energy: 0.370 local terms energy: -69.602027 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -150.032125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.032125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.032125 (E_RNA) where: Base-Base interactions energy: -77.804 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.194 local terms energy: -72.033774 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -4.358 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -127.842481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.842481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.842481 (E_RNA) where: Base-Base interactions energy: -48.445 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.060 local terms energy: -79.337419 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -109.076593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.076593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.076593 (E_RNA) where: Base-Base interactions energy: -37.947 where: short stacking energy: -37.947 Base-Backbone interact. energy: 1.573 local terms energy: -72.702113 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -4.092 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -115.214139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.214139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.214139 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -50.097 Base-Backbone interact. energy: -0.029 local terms energy: -65.088215 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -7.542 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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -293.689130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.689130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.689130 (E_RNA) where: Base-Base interactions energy: -181.938 where: short stacking energy: -117.720 Base-Backbone interact. energy: -0.127 local terms energy: -111.624364 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -30.040 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: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -287.539369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.539369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.539369 (E_RNA) where: Base-Base interactions energy: -178.058 where: short stacking energy: -111.666 Base-Backbone interact. energy: -0.308 local terms energy: -109.174334 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -218.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.400294 (E_RNA) where: Base-Base interactions energy: -123.839 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.275 local terms energy: -94.285796 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -17.683 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -220.073353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.073353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.073353 (E_RNA) where: Base-Base interactions energy: -125.893 where: short stacking energy: -86.925 Base-Backbone interact. energy: -1.759 local terms energy: -92.420918 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -206.756327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.756327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.756327 (E_RNA) where: Base-Base interactions energy: -112.573 where: short stacking energy: -83.784 Base-Backbone interact. energy: -0.063 local terms energy: -94.119779 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -189.897713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.897713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.897713 (E_RNA) where: Base-Base interactions energy: -103.295 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.211 local terms energy: -86.391756 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -141.519822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.519822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.519822 (E_RNA) where: Base-Base interactions energy: -61.223 where: short stacking energy: -61.223 Base-Backbone interact. energy: -1.568 local terms energy: -78.728448 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -129.095414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.095414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.095414 (E_RNA) where: Base-Base interactions energy: -56.607 where: short stacking energy: -50.994 Base-Backbone interact. energy: 0.208 local terms energy: -72.696079 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -120.145481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.145481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.145481 (E_RNA) where: Base-Base interactions energy: -58.358 where: short stacking energy: -47.516 Base-Backbone interact. energy: -0.127 local terms energy: -61.659981 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -3.370 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -122.515697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.515697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.515697 (E_RNA) where: Base-Base interactions energy: -52.984 where: short stacking energy: -49.101 Base-Backbone interact. energy: 0.297 local terms energy: -69.829037 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -297.567697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.567697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.567697 (E_RNA) where: Base-Base interactions energy: -189.922 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.248 local terms energy: -107.398528 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -29.399 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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -274.855762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.855762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.855762 (E_RNA) where: Base-Base interactions energy: -178.395 where: short stacking energy: -96.208 Base-Backbone interact. energy: -2.164 local terms energy: -94.296081 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -20.741 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: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -235.839567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.839567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.839567 (E_RNA) where: Base-Base interactions energy: -142.419 where: short stacking energy: -108.522 Base-Backbone interact. energy: -0.079 local terms energy: -93.340983 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -213.672697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.672697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.672697 (E_RNA) where: Base-Base interactions energy: -120.722 where: short stacking energy: -92.526 Base-Backbone interact. energy: -0.281 local terms energy: -92.670439 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -188.939678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.939678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.939678 (E_RNA) where: Base-Base interactions energy: -106.253 where: short stacking energy: -77.603 Base-Backbone interact. energy: -0.496 local terms energy: -82.191241 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -185.284543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.284543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.284543 (E_RNA) where: Base-Base interactions energy: -114.113 where: short stacking energy: -76.642 Base-Backbone interact. energy: -0.264 local terms energy: -70.907610 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -2.961 tors. eta vs tors. theta energy: -13.998 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -146.573356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.573356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.573356 (E_RNA) where: Base-Base interactions energy: -64.442 where: short stacking energy: -55.953 Base-Backbone interact. energy: -0.243 local terms energy: -81.888964 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -15.042 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: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -128.349845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.349845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.349845 (E_RNA) where: Base-Base interactions energy: -53.678 where: short stacking energy: -47.903 Base-Backbone interact. energy: -0.169 local terms energy: -74.503060 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -8.745 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -112.142128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.142128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.142128 (E_RNA) where: Base-Base interactions energy: -37.400 where: short stacking energy: -37.400 Base-Backbone interact. energy: -0.095 local terms energy: -74.646983 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -8.787 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -122.071666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.071666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.071666 (E_RNA) where: Base-Base interactions energy: -65.318 where: short stacking energy: -59.685 Base-Backbone interact. energy: -0.205 local terms energy: -56.548703 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -4.752 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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -307.043592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.043592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.043592 (E_RNA) where: Base-Base interactions energy: -195.142 where: short stacking energy: -122.481 Base-Backbone interact. energy: -0.399 local terms energy: -111.502504 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.899 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -271.607560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.607560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.607560 (E_RNA) where: Base-Base interactions energy: -169.645 where: short stacking energy: -100.644 Base-Backbone interact. energy: 0.383 local terms energy: -102.346123 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -229.539239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.539239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.539239 (E_RNA) where: Base-Base interactions energy: -136.324 where: short stacking energy: -100.208 Base-Backbone interact. energy: -2.077 local terms energy: -91.137764 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -20.234 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -206.059425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.059425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.059425 (E_RNA) where: Base-Base interactions energy: -123.873 where: short stacking energy: -86.866 Base-Backbone interact. energy: 0.475 local terms energy: -82.660668 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -182.386076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.386076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.386076 (E_RNA) where: Base-Base interactions energy: -104.178 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.230 local terms energy: -77.978194 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -190.091553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.091553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.091553 (E_RNA) where: Base-Base interactions energy: -100.182 where: short stacking energy: -74.411 Base-Backbone interact. energy: -0.047 local terms energy: -89.862437 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -134.072492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.072492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.072492 (E_RNA) where: Base-Base interactions energy: -55.958 where: short stacking energy: -55.781 Base-Backbone interact. energy: -0.117 local terms energy: -77.997353 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -141.710101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.710101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.710101 (E_RNA) where: Base-Base interactions energy: -63.275 where: short stacking energy: -55.202 Base-Backbone interact. energy: -1.414 local terms energy: -77.020979 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -122.421627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.421627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.421627 (E_RNA) where: Base-Base interactions energy: -47.648 where: short stacking energy: -47.648 Base-Backbone interact. energy: -0.707 local terms energy: -74.066898 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -111.304049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.304049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.304049 (E_RNA) where: Base-Base interactions energy: -47.262 where: short stacking energy: -45.569 Base-Backbone interact. energy: -0.543 local terms energy: -63.498543 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -293.640943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.640943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.640943 (E_RNA) where: Base-Base interactions energy: -182.711 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.486 local terms energy: -110.443716 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -301.113812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.113812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.113812 (E_RNA) where: Base-Base interactions energy: -198.971 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.063 local terms energy: -102.079761 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -31.013 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -232.257032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.257032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.257032 (E_RNA) where: Base-Base interactions energy: -138.557 where: short stacking energy: -102.276 Base-Backbone interact. energy: -0.164 local terms energy: -93.536057 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -203.196947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.196947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.196947 (E_RNA) where: Base-Base interactions energy: -113.640 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.334 local terms energy: -89.222473 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -184.257583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.257583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.257583 (E_RNA) where: Base-Base interactions energy: -94.556 where: short stacking energy: -68.861 Base-Backbone interact. energy: -0.113 local terms energy: -89.588725 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -181.738976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.738976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.738976 (E_RNA) where: Base-Base interactions energy: -100.658 where: short stacking energy: -73.356 Base-Backbone interact. energy: -0.134 local terms energy: -80.947372 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -170.363297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.363297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.363297 (E_RNA) where: Base-Base interactions energy: -87.364 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.174 local terms energy: -82.826093 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -142.967058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.967058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.967058 (E_RNA) where: Base-Base interactions energy: -70.846 where: short stacking energy: -65.491 Base-Backbone interact. energy: 0.216 local terms energy: -72.336609 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -8.018 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -130.353469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.353469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.353469 (E_RNA) where: Base-Base interactions energy: -56.847 where: short stacking energy: -55.203 Base-Backbone interact. energy: -0.726 local terms energy: -72.780319 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -10.074 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -132.477837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.477837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.477837 (E_RNA) where: Base-Base interactions energy: -56.384 where: short stacking energy: -54.381 Base-Backbone interact. energy: -0.158 local terms energy: -75.935624 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -294.210261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.210261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.210261 (E_RNA) where: Base-Base interactions energy: -188.097 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.839 local terms energy: -105.273890 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -285.595892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.595892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.595892 (E_RNA) where: Base-Base interactions energy: -178.238 where: short stacking energy: -108.547 Base-Backbone interact. energy: -0.523 local terms energy: -106.834764 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -240.202566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.202566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.202566 (E_RNA) where: Base-Base interactions energy: -137.830 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.139 local terms energy: -102.232868 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -20.901 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -213.364961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.364961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.364961 (E_RNA) where: Base-Base interactions energy: -123.009 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.198 local terms energy: -90.157650 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -15.727 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -207.833743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.833743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.833743 (E_RNA) where: Base-Base interactions energy: -116.253 where: short stacking energy: -83.072 Base-Backbone interact. energy: -1.440 local terms energy: -90.140643 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -195.539158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.539158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.539158 (E_RNA) where: Base-Base interactions energy: -119.539 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.576 local terms energy: -75.424291 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -139.710787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.710787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.710787 (E_RNA) where: Base-Base interactions energy: -72.630 where: short stacking energy: -71.914 Base-Backbone interact. energy: -1.139 local terms energy: -65.942758 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -130.358012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.358012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.358012 (E_RNA) where: Base-Base interactions energy: -59.825 where: short stacking energy: -46.890 Base-Backbone interact. energy: 0.083 local terms energy: -70.616128 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -132.337541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.337541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.337541 (E_RNA) where: Base-Base interactions energy: -60.212 where: short stacking energy: -60.209 Base-Backbone interact. energy: -0.486 local terms energy: -71.638929 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -119.886338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.886338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.886338 (E_RNA) where: Base-Base interactions energy: -61.745 where: short stacking energy: -59.869 Base-Backbone interact. energy: 8.431 local terms energy: -66.572258 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -300.647186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.647186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.647186 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -117.138 Base-Backbone interact. energy: -0.001 local terms energy: -111.562761 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -279.366783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.366783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.366783 (E_RNA) where: Base-Base interactions energy: -175.300 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.177 local terms energy: -103.890556 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -234.082917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.082917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.082917 (E_RNA) where: Base-Base interactions energy: -133.505 where: short stacking energy: -88.410 Base-Backbone interact. energy: -0.206 local terms energy: -100.371503 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -16.725 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -223.412842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.412842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.412842 (E_RNA) where: Base-Base interactions energy: -130.383 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.008 local terms energy: -93.021854 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -186.619622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.619622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.619622 (E_RNA) where: Base-Base interactions energy: -107.205 where: short stacking energy: -67.084 Base-Backbone interact. energy: -1.005 local terms energy: -78.409541 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -9.872 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -194.786718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.786718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.786718 (E_RNA) where: Base-Base interactions energy: -113.806 where: short stacking energy: -78.194 Base-Backbone interact. energy: 0.044 local terms energy: -81.024479 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -138.950518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.950518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.950518 (E_RNA) where: Base-Base interactions energy: -60.183 where: short stacking energy: -59.837 Base-Backbone interact. energy: -0.239 local terms energy: -78.528727 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -126.602780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.602780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.602780 (E_RNA) where: Base-Base interactions energy: -53.140 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.085 local terms energy: -73.377781 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -121.617200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.617200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.617200 (E_RNA) where: Base-Base interactions energy: -59.010 where: short stacking energy: -57.963 Base-Backbone interact. energy: -0.796 local terms energy: -61.812032 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -106.097823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.097823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.097823 (E_RNA) where: Base-Base interactions energy: -40.125 where: short stacking energy: -34.830 Base-Backbone interact. energy: 0.087 local terms energy: -66.060572 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -4.499 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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -296.970826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.970826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.970826 (E_RNA) where: Base-Base interactions energy: -187.951 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.081 local terms energy: -108.938959 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -32.451 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -298.665729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.665729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.665729 (E_RNA) where: Base-Base interactions energy: -191.872 where: short stacking energy: -125.238 Base-Backbone interact. energy: -0.053 local terms energy: -106.741327 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -249.670869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.670869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.670869 (E_RNA) where: Base-Base interactions energy: -147.200 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.688 local terms energy: -101.782634 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -27.980 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: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -242.895214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.895214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.895214 (E_RNA) where: Base-Base interactions energy: -137.153 where: short stacking energy: -91.263 Base-Backbone interact. energy: -0.939 local terms energy: -104.803744 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -25.110 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -199.759797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.759797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.759797 (E_RNA) where: Base-Base interactions energy: -117.935 where: short stacking energy: -87.726 Base-Backbone interact. energy: -0.316 local terms energy: -81.508448 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -11.610 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -204.157377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.157377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.157377 (E_RNA) where: Base-Base interactions energy: -115.201 where: short stacking energy: -85.274 Base-Backbone interact. energy: -1.030 local terms energy: -87.926857 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -151.429851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.429851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.429851 (E_RNA) where: Base-Base interactions energy: -72.686 where: short stacking energy: -57.943 Base-Backbone interact. energy: -0.211 local terms energy: -78.532760 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -132.102036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.102036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.102036 (E_RNA) where: Base-Base interactions energy: -61.262 where: short stacking energy: -51.772 Base-Backbone interact. energy: -0.490 local terms energy: -70.349705 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -129.847141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.847141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.847141 (E_RNA) where: Base-Base interactions energy: -62.189 where: short stacking energy: -50.212 Base-Backbone interact. energy: 0.951 local terms energy: -68.609141 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -1.936 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -124.867500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.867500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.867500 (E_RNA) where: Base-Base interactions energy: -52.356 where: short stacking energy: -52.356 Base-Backbone interact. energy: -0.417 local terms energy: -72.095261 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -278.801616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.801616 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -110.532 Base-Backbone interact. energy: -0.131 local terms energy: -103.233257 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -286.914907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.914907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.914907 (E_RNA) where: Base-Base interactions energy: -177.341 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.124 local terms energy: -109.449483 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -25.504 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -244.462465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.462465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.462465 (E_RNA) where: Base-Base interactions energy: -146.565 where: short stacking energy: -93.512 Base-Backbone interact. energy: -0.466 local terms energy: -97.431370 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -24.457 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -224.020504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.020504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.020504 (E_RNA) where: Base-Base interactions energy: -136.943 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.074 local terms energy: -87.003719 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -210.634524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.634524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.634524 (E_RNA) where: Base-Base interactions energy: -117.894 where: short stacking energy: -87.318 Base-Backbone interact. energy: 0.288 local terms energy: -93.028005 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -175.010613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.010613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.010613 (E_RNA) where: Base-Base interactions energy: -88.717 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.566 local terms energy: -85.727348 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -12.278 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: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -147.693520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.693520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.693520 (E_RNA) where: Base-Base interactions energy: -82.107 where: short stacking energy: -68.820 Base-Backbone interact. energy: 0.478 local terms energy: -66.064806 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -10.331 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -131.493684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.493684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.493684 (E_RNA) where: Base-Base interactions energy: -58.601 where: short stacking energy: -54.245 Base-Backbone interact. energy: 1.314 local terms energy: -74.206960 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -2.015 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: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -138.213565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.213565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.213565 (E_RNA) where: Base-Base interactions energy: -62.470 where: short stacking energy: -57.133 Base-Backbone interact. energy: -0.266 local terms energy: -75.477904 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -118.444228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.444228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.444228 (E_RNA) where: Base-Base interactions energy: -44.879 where: short stacking energy: -41.627 Base-Backbone interact. energy: -0.138 local terms energy: -73.427601 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -294.664914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.664914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.664914 (E_RNA) where: Base-Base interactions energy: -183.241 where: short stacking energy: -119.016 Base-Backbone interact. energy: -1.178 local terms energy: -110.246393 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -295.731300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.731300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.731300 (E_RNA) where: Base-Base interactions energy: -179.336 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.010 local terms energy: -116.384999 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -236.643641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.643641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.643641 (E_RNA) where: Base-Base interactions energy: -138.934 where: short stacking energy: -89.250 Base-Backbone interact. energy: -0.575 local terms energy: -97.134739 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -208.833812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.833812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.833812 (E_RNA) where: Base-Base interactions energy: -115.624 where: short stacking energy: -76.316 Base-Backbone interact. energy: -1.016 local terms energy: -92.193823 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -15.722 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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -210.175819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.175819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.175819 (E_RNA) where: Base-Base interactions energy: -115.273 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.018 local terms energy: -94.885156 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -15.704 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -173.143688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.143688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.143688 (E_RNA) where: Base-Base interactions energy: -92.911 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.235 local terms energy: -79.997262 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -4.894 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -142.272610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.272610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.272610 (E_RNA) where: Base-Base interactions energy: -69.495 where: short stacking energy: -65.479 Base-Backbone interact. energy: -0.380 local terms energy: -72.397446 where: bonds (distance) C4'-P energy: -6.957 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -149.442267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.442267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.442267 (E_RNA) where: Base-Base interactions energy: -76.145 where: short stacking energy: -57.907 Base-Backbone interact. energy: -0.644 local terms energy: -72.652515 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -4.919 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -136.398089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.398089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.398089 (E_RNA) where: Base-Base interactions energy: -69.600 where: short stacking energy: -61.772 Base-Backbone interact. energy: -0.034 local terms energy: -66.764140 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -106.523910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.523910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.523910 (E_RNA) where: Base-Base interactions energy: -50.631 where: short stacking energy: -32.299 Base-Backbone interact. energy: -1.539 local terms energy: -54.354172 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: 5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -277.224536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.224536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.224536 (E_RNA) where: Base-Base interactions energy: -165.650 where: short stacking energy: -97.879 Base-Backbone interact. energy: -0.066 local terms energy: -111.508247 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -285.363180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.363180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.363180 (E_RNA) where: Base-Base interactions energy: -175.912 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.290 local terms energy: -109.160482 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -262.413638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.413638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.413638 (E_RNA) where: Base-Base interactions energy: -161.651 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.022 local terms energy: -100.740708 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -25.879 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -232.190222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.190222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.190222 (E_RNA) where: Base-Base interactions energy: -134.096 where: short stacking energy: -86.920 Base-Backbone interact. energy: -0.787 local terms energy: -97.306884 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -235.852091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.852091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.852091 (E_RNA) where: Base-Base interactions energy: -143.941 where: short stacking energy: -95.793 Base-Backbone interact. energy: 0.527 local terms energy: -92.438167 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -194.143887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.143887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.143887 (E_RNA) where: Base-Base interactions energy: -104.301 where: short stacking energy: -75.896 Base-Backbone interact. energy: 0.426 local terms energy: -90.268702 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -13.025 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -153.185005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.185005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.185005 (E_RNA) where: Base-Base interactions energy: -64.678 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.407 local terms energy: -88.099742 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -11.255 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: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -126.790119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.790119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.790119 (E_RNA) where: Base-Base interactions energy: -66.084 where: short stacking energy: -42.075 Base-Backbone interact. energy: -0.373 local terms energy: -60.333105 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -13.258 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -128.920050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.920050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.920050 (E_RNA) where: Base-Base interactions energy: -63.542 where: short stacking energy: -48.123 Base-Backbone interact. energy: -0.091 local terms energy: -65.287149 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -7.476 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -120.993499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.993499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.993499 (E_RNA) where: Base-Base interactions energy: -54.293 where: short stacking energy: -43.206 Base-Backbone interact. energy: -0.256 local terms energy: -66.444341 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -285.532872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.532872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.532872 (E_RNA) where: Base-Base interactions energy: -180.249 where: short stacking energy: -102.027 Base-Backbone interact. energy: -0.804 local terms energy: -104.479623 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -25.233 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -278.426949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.426949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.426949 (E_RNA) where: Base-Base interactions energy: -169.153 where: short stacking energy: -96.811 Base-Backbone interact. energy: -0.737 local terms energy: -108.536520 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -249.693735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.693735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.693735 (E_RNA) where: Base-Base interactions energy: -150.595 where: short stacking energy: -104.327 Base-Backbone interact. energy: -0.297 local terms energy: -98.801440 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -256.575686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.575686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.575686 (E_RNA) where: Base-Base interactions energy: -155.170 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.128 local terms energy: -101.278305 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -236.011954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.011954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.011954 (E_RNA) where: Base-Base interactions energy: -140.629 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.281 local terms energy: -95.101528 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -17.200 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: 359 Temperature: 1.150000 Total energy: -190.159461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.159461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.159461 (E_RNA) where: Base-Base interactions energy: -106.898 where: short stacking energy: -68.448 Base-Backbone interact. energy: -0.131 local terms energy: -83.130649 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -16.375 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -145.176873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.176873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.176873 (E_RNA) where: Base-Base interactions energy: -76.027 where: short stacking energy: -66.105 Base-Backbone interact. energy: -0.051 local terms energy: -69.098229 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -125.898287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.898287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.898287 (E_RNA) where: Base-Base interactions energy: -50.896 where: short stacking energy: -48.665 Base-Backbone interact. energy: -0.160 local terms energy: -74.842917 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -121.356492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.356492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.356492 (E_RNA) where: Base-Base interactions energy: -50.112 where: short stacking energy: -44.305 Base-Backbone interact. energy: -0.318 local terms energy: -70.926102 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -8.034 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: 359 Temperature: 1.350000 Total energy: -111.489627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.489627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.489627 (E_RNA) where: Base-Base interactions energy: -44.618 where: short stacking energy: -44.520 Base-Backbone interact. energy: -0.732 local terms energy: -66.139736 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -292.736277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.736277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.736277 (E_RNA) where: Base-Base interactions energy: -184.500 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.002 local terms energy: -108.234461 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -273.451658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.451658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.451658 (E_RNA) where: Base-Base interactions energy: -166.289 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.048 local terms energy: -107.114326 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -23.446 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -236.402075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.402075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.402075 (E_RNA) where: Base-Base interactions energy: -143.566 where: short stacking energy: -94.273 Base-Backbone interact. energy: -0.036 local terms energy: -92.800266 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -249.111055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.111055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.111055 (E_RNA) where: Base-Base interactions energy: -153.268 where: short stacking energy: -102.202 Base-Backbone interact. energy: -0.001 local terms energy: -95.842216 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -213.380883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.380883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.380883 (E_RNA) where: Base-Base interactions energy: -123.322 where: short stacking energy: -92.058 Base-Backbone interact. energy: -0.242 local terms energy: -89.816757 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -209.544096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.544096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.544096 (E_RNA) where: Base-Base interactions energy: -117.908 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.532 local terms energy: -91.104288 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -16.020 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: 360 Temperature: 1.200000 Total energy: -138.675033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.675033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.675033 (E_RNA) where: Base-Base interactions energy: -63.126 where: short stacking energy: -54.705 Base-Backbone interact. energy: 0.156 local terms energy: -75.705813 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -2.448 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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -132.570016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.570016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.570016 (E_RNA) where: Base-Base interactions energy: -72.907 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.271 local terms energy: -59.392587 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -8.824 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -122.662024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.662024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.662024 (E_RNA) where: Base-Base interactions energy: -50.491 where: short stacking energy: -33.903 Base-Backbone interact. energy: -2.061 local terms energy: -70.110158 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -116.344091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.344091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.344091 (E_RNA) where: Base-Base interactions energy: -50.558 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.526 local terms energy: -65.260664 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -278.784425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.784425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.784425 (E_RNA) where: Base-Base interactions energy: -170.648 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.028 local terms energy: -108.108462 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -27.327 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: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -269.190710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.190710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.190710 (E_RNA) where: Base-Base interactions energy: -174.913 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.809 local terms energy: -93.468531 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -240.961616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.961616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.961616 (E_RNA) where: Base-Base interactions energy: -139.260 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.001 local terms energy: -101.700366 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -13.517 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -226.595474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.595474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.595474 (E_RNA) where: Base-Base interactions energy: -135.736 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.007 local terms energy: -90.853179 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -207.462804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.462804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.462804 (E_RNA) where: Base-Base interactions energy: -121.829 where: short stacking energy: -91.183 Base-Backbone interact. energy: -0.204 local terms energy: -85.429359 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -203.831010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.831010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.831010 (E_RNA) where: Base-Base interactions energy: -122.314 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.038 local terms energy: -81.478901 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -187.181150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.181150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.181150 (E_RNA) where: Base-Base interactions energy: -103.417 where: short stacking energy: -74.144 Base-Backbone interact. energy: 0.646 local terms energy: -84.410175 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -136.272953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.272953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.272953 (E_RNA) where: Base-Base interactions energy: -66.675 where: short stacking energy: -66.675 Base-Backbone interact. energy: -0.172 local terms energy: -69.425141 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -122.187422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.187422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.187422 (E_RNA) where: Base-Base interactions energy: -55.011 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.243 local terms energy: -66.934271 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -119.711005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.711005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.711005 (E_RNA) where: Base-Base interactions energy: -54.076 where: short stacking energy: -34.506 Base-Backbone interact. energy: -0.726 local terms energy: -64.908885 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -9.566 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -289.607011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.607011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.607011 (E_RNA) where: Base-Base interactions energy: -181.991 where: short stacking energy: -106.726 Base-Backbone interact. energy: -0.500 local terms energy: -107.116116 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -289.029574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.029574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.029574 (E_RNA) where: Base-Base interactions energy: -178.871 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.039 local terms energy: -110.120145 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -218.466734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.466734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.466734 (E_RNA) where: Base-Base interactions energy: -126.780 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.697 local terms energy: -90.990077 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -21.181 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -202.792721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.792721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.792721 (E_RNA) where: Base-Base interactions energy: -109.808 where: short stacking energy: -90.919 Base-Backbone interact. energy: -0.003 local terms energy: -92.981923 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -208.007763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.007763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.007763 (E_RNA) where: Base-Base interactions energy: -119.820 where: short stacking energy: -93.470 Base-Backbone interact. energy: -0.016 local terms energy: -88.171240 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -9.942 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -217.318770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.318770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.318770 (E_RNA) where: Base-Base interactions energy: -130.687 where: short stacking energy: -87.444 Base-Backbone interact. energy: -1.159 local terms energy: -85.473054 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -135.450340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.450340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.450340 (E_RNA) where: Base-Base interactions energy: -60.300 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.326 local terms energy: -74.824104 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -150.623903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.623903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.623903 (E_RNA) where: Base-Base interactions energy: -69.439 where: short stacking energy: -50.656 Base-Backbone interact. energy: -1.648 local terms energy: -79.536389 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -134.965974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.965974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.965974 (E_RNA) where: Base-Base interactions energy: -57.817 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.119 local terms energy: -77.029830 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -10.201 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: 362 Temperature: 1.350000 Total energy: -114.125747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.125747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.125747 (E_RNA) where: Base-Base interactions energy: -50.296 where: short stacking energy: -47.574 Base-Backbone interact. energy: 0.969 local terms energy: -64.799219 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -4.437 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: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -291.906457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.906457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.906457 (E_RNA) where: Base-Base interactions energy: -186.146 where: short stacking energy: -104.381 Base-Backbone interact. energy: -0.004 local terms energy: -105.755796 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -280.463567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.463567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.463567 (E_RNA) where: Base-Base interactions energy: -174.964 where: short stacking energy: -101.245 Base-Backbone interact. energy: -0.001 local terms energy: -105.497877 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -226.358522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358522 (E_RNA) where: Base-Base interactions energy: -126.435 where: short stacking energy: -93.522 Base-Backbone interact. energy: -0.196 local terms energy: -99.727374 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -207.282966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.282966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.282966 (E_RNA) where: Base-Base interactions energy: -124.016 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.095 local terms energy: -83.171542 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -17.344 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -220.645312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.645312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.645312 (E_RNA) where: Base-Base interactions energy: -128.113 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.378 local terms energy: -92.153911 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -198.175425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.175425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.175425 (E_RNA) where: Base-Base interactions energy: -114.035 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.105 local terms energy: -84.035640 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -139.930953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.930953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.930953 (E_RNA) where: Base-Base interactions energy: -63.358 where: short stacking energy: -50.655 Base-Backbone interact. energy: -0.559 local terms energy: -76.013682 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -7.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -135.671798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.671798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.671798 (E_RNA) where: Base-Base interactions energy: -50.478 where: short stacking energy: -50.478 Base-Backbone interact. energy: 1.487 local terms energy: -86.680164 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -117.334382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.334382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.334382 (E_RNA) where: Base-Base interactions energy: -53.315 where: short stacking energy: -48.369 Base-Backbone interact. energy: 1.030 local terms energy: -65.048960 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -132.813105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.813105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.813105 (E_RNA) where: Base-Base interactions energy: -52.397 where: short stacking energy: -51.973 Base-Backbone interact. energy: -0.221 local terms energy: -80.194271 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -280.157779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.157779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.157779 (E_RNA) where: Base-Base interactions energy: -178.353 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.924 local terms energy: -100.880452 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -266.620572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.620572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.620572 (E_RNA) where: Base-Base interactions energy: -164.448 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.166 local terms energy: -102.006471 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -224.315135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.315135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.315135 (E_RNA) where: Base-Base interactions energy: -122.755 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.076 local terms energy: -101.483228 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -210.931365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.931365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.931365 (E_RNA) where: Base-Base interactions energy: -118.441 where: short stacking energy: -79.203 Base-Backbone interact. energy: -0.052 local terms energy: -92.438177 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -208.501699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.501699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.501699 (E_RNA) where: Base-Base interactions energy: -119.266 where: short stacking energy: -79.990 Base-Backbone interact. energy: -1.915 local terms energy: -87.321058 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -15.066 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: 364 Temperature: 1.150000 Total energy: -204.147928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.147928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.147928 (E_RNA) where: Base-Base interactions energy: -118.627 where: short stacking energy: -84.253 Base-Backbone interact. energy: -0.306 local terms energy: -85.214708 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -139.824618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.824618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.824618 (E_RNA) where: Base-Base interactions energy: -65.869 where: short stacking energy: -65.869 Base-Backbone interact. energy: -0.293 local terms energy: -73.662213 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -129.269709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.269709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.269709 (E_RNA) where: Base-Base interactions energy: -49.963 where: short stacking energy: -47.227 Base-Backbone interact. energy: -0.118 local terms energy: -79.188846 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -6.696 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: 364 Temperature: 1.300000 Total energy: -120.670705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.670705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.670705 (E_RNA) where: Base-Base interactions energy: -52.929 where: short stacking energy: -52.606 Base-Backbone interact. energy: -0.396 local terms energy: -67.346625 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -8.213 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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -111.773271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.773271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.773271 (E_RNA) where: Base-Base interactions energy: -43.008 where: short stacking energy: -32.040 Base-Backbone interact. energy: -0.691 local terms energy: -68.073651 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: 2.152 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: 365 Temperature: 0.900000 Total energy: -297.060138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.060138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.060138 (E_RNA) where: Base-Base interactions energy: -184.803 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.197 local terms energy: -112.060426 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -282.360781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.360781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.360781 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.851 local terms energy: -103.864899 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -27.759 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -236.716472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.716472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.716472 (E_RNA) where: Base-Base interactions energy: -140.764 where: short stacking energy: -95.428 Base-Backbone interact. energy: 0.423 local terms energy: -96.375031 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -229.429944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.429944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.429944 (E_RNA) where: Base-Base interactions energy: -131.152 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.208 local terms energy: -98.069649 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -20.298 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -202.207046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.207046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.207046 (E_RNA) where: Base-Base interactions energy: -122.480 where: short stacking energy: -88.750 Base-Backbone interact. energy: -0.220 local terms energy: -79.507397 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -174.042325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.042325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.042325 (E_RNA) where: Base-Base interactions energy: -98.196 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.211 local terms energy: -75.635304 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -9.061 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -138.067941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.067941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.067941 (E_RNA) where: Base-Base interactions energy: -70.798 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.465 local terms energy: -66.805430 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -125.027988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.027988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.027988 (E_RNA) where: Base-Base interactions energy: -51.534 where: short stacking energy: -31.380 Base-Backbone interact. energy: -0.177 local terms energy: -73.317679 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -14.476 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -118.546250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.546250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.546250 (E_RNA) where: Base-Base interactions energy: -46.338 where: short stacking energy: -33.574 Base-Backbone interact. energy: 0.220 local terms energy: -72.428320 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -108.964123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.964123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.964123 (E_RNA) where: Base-Base interactions energy: -50.546 where: short stacking energy: -50.546 Base-Backbone interact. energy: -1.095 local terms energy: -57.322990 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -308.970299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.970299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.970299 (E_RNA) where: Base-Base interactions energy: -192.355 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.240 local terms energy: -116.375296 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -273.878746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.878746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.878746 (E_RNA) where: Base-Base interactions energy: -172.226 where: short stacking energy: -109.040 Base-Backbone interact. energy: -1.065 local terms energy: -100.587894 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -231.747657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.747657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.747657 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -100.442 Base-Backbone interact. energy: -0.046 local terms energy: -98.784318 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -23.407 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: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -217.400069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.400069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.400069 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -93.933 Base-Backbone interact. energy: -0.445 local terms energy: -82.283336 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -200.704447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.704447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.704447 (E_RNA) where: Base-Base interactions energy: -110.800 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.693 local terms energy: -89.211492 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -192.336834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.336834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.336834 (E_RNA) where: Base-Base interactions energy: -104.931 where: short stacking energy: -74.108 Base-Backbone interact. energy: 0.873 local terms energy: -88.278267 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -16.957 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: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -135.140713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.140713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.140713 (E_RNA) where: Base-Base interactions energy: -66.412 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.130 local terms energy: -68.598875 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -1.970 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -131.345876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.345876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.345876 (E_RNA) where: Base-Base interactions energy: -56.309 where: short stacking energy: -49.744 Base-Backbone interact. energy: -0.160 local terms energy: -74.876890 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -120.542809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.542809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.542809 (E_RNA) where: Base-Base interactions energy: -57.089 where: short stacking energy: -35.668 Base-Backbone interact. energy: -1.114 local terms energy: -62.340204 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -116.539536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.539536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.539536 (E_RNA) where: Base-Base interactions energy: -55.685 where: short stacking energy: -55.674 Base-Backbone interact. energy: -0.102 local terms energy: -60.752417 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -299.860772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.860772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.860772 (E_RNA) where: Base-Base interactions energy: -189.088 where: short stacking energy: -108.996 Base-Backbone interact. energy: 1.070 local terms energy: -111.842621 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -272.309191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.309191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.309191 (E_RNA) where: Base-Base interactions energy: -171.695 where: short stacking energy: -111.212 Base-Backbone interact. energy: -0.055 local terms energy: -100.559191 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -26.823 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -230.147330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.147330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.147330 (E_RNA) where: Base-Base interactions energy: -131.573 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.637 local terms energy: -97.937068 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -218.663135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.663135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.663135 (E_RNA) where: Base-Base interactions energy: -116.058 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.032 local terms energy: -102.573965 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -201.639150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.639150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.639150 (E_RNA) where: Base-Base interactions energy: -106.643 where: short stacking energy: -73.771 Base-Backbone interact. energy: 0.142 local terms energy: -95.137687 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -200.576687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.576687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.576687 (E_RNA) where: Base-Base interactions energy: -114.135 where: short stacking energy: -84.206 Base-Backbone interact. energy: 0.437 local terms energy: -86.879262 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -145.933419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.933419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.933419 (E_RNA) where: Base-Base interactions energy: -68.832 where: short stacking energy: -64.180 Base-Backbone interact. energy: 0.610 local terms energy: -77.711304 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -154.785580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.785580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.785580 (E_RNA) where: Base-Base interactions energy: -85.437 where: short stacking energy: -46.398 Base-Backbone interact. energy: 1.611 local terms energy: -70.959634 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -6.428 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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -112.270459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.270459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.270459 (E_RNA) where: Base-Base interactions energy: -49.229 where: short stacking energy: -46.655 Base-Backbone interact. energy: -0.439 local terms energy: -62.602650 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -128.634699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.634699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.634699 (E_RNA) where: Base-Base interactions energy: -58.231 where: short stacking energy: -53.282 Base-Backbone interact. energy: -0.424 local terms energy: -69.980519 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -11.031 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -292.305733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.305733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.305733 (E_RNA) where: Base-Base interactions energy: -187.027 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.006 local terms energy: -105.273015 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -286.633787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.633787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.633787 (E_RNA) where: Base-Base interactions energy: -178.046 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.444 local terms energy: -108.143832 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -23.203 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -226.472962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.472962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.472962 (E_RNA) where: Base-Base interactions energy: -126.527 where: short stacking energy: -93.705 Base-Backbone interact. energy: -1.047 local terms energy: -98.899310 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.984 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -235.753304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.753304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.753304 (E_RNA) where: Base-Base interactions energy: -136.384 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.011 local terms energy: -99.359030 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -201.935086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.935086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.935086 (E_RNA) where: Base-Base interactions energy: -122.130 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.010 local terms energy: -79.795111 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -206.042769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.042769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.042769 (E_RNA) where: Base-Base interactions energy: -116.223 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.087 local terms energy: -89.732609 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -166.840672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.840672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.840672 (E_RNA) where: Base-Base interactions energy: -99.429 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.074 local terms energy: -67.338226 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -134.961955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.961955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.961955 (E_RNA) where: Base-Base interactions energy: -53.788 where: short stacking energy: -53.412 Base-Backbone interact. energy: 0.003 local terms energy: -81.176584 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -112.348565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.348565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.348565 (E_RNA) where: Base-Base interactions energy: -43.788 where: short stacking energy: -39.558 Base-Backbone interact. energy: -0.178 local terms energy: -68.382171 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -106.247266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.247266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.247266 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -38.336 Base-Backbone interact. energy: -0.162 local terms energy: -63.233897 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -2.411 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -281.489861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.489861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.489861 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -108.806 Base-Backbone interact. energy: -2.016 local terms energy: -109.508749 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -292.913902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.913902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.913902 (E_RNA) where: Base-Base interactions energy: -186.656 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.012 local terms energy: -106.245892 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -29.785 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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -224.515765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.515765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.515765 (E_RNA) where: Base-Base interactions energy: -132.759 where: short stacking energy: -92.210 Base-Backbone interact. energy: -0.109 local terms energy: -91.648430 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -211.740995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.740995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.740995 (E_RNA) where: Base-Base interactions energy: -119.109 where: short stacking energy: -79.590 Base-Backbone interact. energy: 0.457 local terms energy: -93.088201 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -204.425441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.425441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.425441 (E_RNA) where: Base-Base interactions energy: -124.284 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.366 local terms energy: -79.775044 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -17.372 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -195.214985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.214985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.214985 (E_RNA) where: Base-Base interactions energy: -116.802 where: short stacking energy: -85.489 Base-Backbone interact. energy: -0.090 local terms energy: -78.322950 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -183.046337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.046337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.046337 (E_RNA) where: Base-Base interactions energy: -101.815 where: short stacking energy: -69.762 Base-Backbone interact. energy: -0.064 local terms energy: -81.167037 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -137.984575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.984575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.984575 (E_RNA) where: Base-Base interactions energy: -63.008 where: short stacking energy: -50.873 Base-Backbone interact. energy: -0.460 local terms energy: -74.517045 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -117.088563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.088563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.088563 (E_RNA) where: Base-Base interactions energy: -50.669 where: short stacking energy: -50.669 Base-Backbone interact. energy: 0.917 local terms energy: -67.336491 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -0.514 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -122.914742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.914742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.914742 (E_RNA) where: Base-Base interactions energy: -51.662 where: short stacking energy: -46.132 Base-Backbone interact. energy: -0.078 local terms energy: -71.174663 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -5.905 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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -299.304288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.304288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.304288 (E_RNA) where: Base-Base interactions energy: -180.900 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.090 local terms energy: -118.313762 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -32.481 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: 370 Temperature: 0.950000 Total energy: -288.215622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.215622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.215622 (E_RNA) where: Base-Base interactions energy: -180.577 where: short stacking energy: -113.882 Base-Backbone interact. energy: -1.128 local terms energy: -106.510401 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -219.299009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.299009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.299009 (E_RNA) where: Base-Base interactions energy: -123.833 where: short stacking energy: -88.472 Base-Backbone interact. energy: -0.073 local terms energy: -95.393658 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -211.410221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.410221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.410221 (E_RNA) where: Base-Base interactions energy: -116.836 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.161 local terms energy: -94.413745 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -198.864949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.864949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.864949 (E_RNA) where: Base-Base interactions energy: -107.212 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.058 local terms energy: -91.594610 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -19.273 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -196.724000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.724000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.724000 (E_RNA) where: Base-Base interactions energy: -115.845 where: short stacking energy: -64.522 Base-Backbone interact. energy: -1.873 local terms energy: -79.006553 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -146.001399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.001399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.001399 (E_RNA) where: Base-Base interactions energy: -71.248 where: short stacking energy: -71.248 Base-Backbone interact. energy: -0.124 local terms energy: -74.629216 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -153.716801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.716801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.716801 (E_RNA) where: Base-Base interactions energy: -91.981 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.132 local terms energy: -61.604223 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -133.864085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.864085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.864085 (E_RNA) where: Base-Base interactions energy: -51.800 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.145 local terms energy: -81.919405 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -6.401 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -127.060493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.060493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.060493 (E_RNA) where: Base-Base interactions energy: -62.875 where: short stacking energy: -58.356 Base-Backbone interact. energy: 0.385 local terms energy: -64.570375 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -307.651205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.651205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.651205 (E_RNA) where: Base-Base interactions energy: -196.167 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.213 local terms energy: -111.270987 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -30.421 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -296.486735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.486735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.486735 (E_RNA) where: Base-Base interactions energy: -186.676 where: short stacking energy: -112.745 Base-Backbone interact. energy: -0.822 local terms energy: -108.989245 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -28.446 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: 371 Temperature: 1.000000 Total energy: -224.030809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.030809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.030809 (E_RNA) where: Base-Base interactions energy: -126.455 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.438 local terms energy: -97.138202 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -22.336 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: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -217.513260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.513260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.513260 (E_RNA) where: Base-Base interactions energy: -124.770 where: short stacking energy: -78.150 Base-Backbone interact. energy: -0.257 local terms energy: -92.486348 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -14.350 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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -197.550639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.550639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.550639 (E_RNA) where: Base-Base interactions energy: -113.064 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.190 local terms energy: -84.296759 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -203.438470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.438470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.438470 (E_RNA) where: Base-Base interactions energy: -118.639 where: short stacking energy: -88.360 Base-Backbone interact. energy: -0.142 local terms energy: -84.656886 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -144.768812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.768812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.768812 (E_RNA) where: Base-Base interactions energy: -67.986 where: short stacking energy: -64.222 Base-Backbone interact. energy: -0.155 local terms energy: -76.627497 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -7.188 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -131.373881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.373881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.373881 (E_RNA) where: Base-Base interactions energy: -61.192 where: short stacking energy: -59.474 Base-Backbone interact. energy: 0.758 local terms energy: -70.939341 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -10.758 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -128.246535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.246535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.246535 (E_RNA) where: Base-Base interactions energy: -57.145 where: short stacking energy: -52.077 Base-Backbone interact. energy: 1.464 local terms energy: -72.566124 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -123.960891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.960891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.960891 (E_RNA) where: Base-Base interactions energy: -71.338 where: short stacking energy: -64.955 Base-Backbone interact. energy: 0.593 local terms energy: -53.216504 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -6.993 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -303.078621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.078621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.078621 (E_RNA) where: Base-Base interactions energy: -193.724 where: short stacking energy: -116.305 Base-Backbone interact. energy: -0.053 local terms energy: -109.302025 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -287.179268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.179268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.179268 (E_RNA) where: Base-Base interactions energy: -181.753 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.061 local terms energy: -105.365466 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -231.942633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.942633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.942633 (E_RNA) where: Base-Base interactions energy: -126.354 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.785 local terms energy: -104.803450 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -22.318 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -223.648463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.648463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.648463 (E_RNA) where: Base-Base interactions energy: -126.235 where: short stacking energy: -87.857 Base-Backbone interact. energy: -0.548 local terms energy: -96.865067 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -19.623 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: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -222.304152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.304152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304152 (E_RNA) where: Base-Base interactions energy: -125.158 where: short stacking energy: -89.588 Base-Backbone interact. energy: -0.497 local terms energy: -96.649292 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -18.971 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -171.873894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.873894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.873894 (E_RNA) where: Base-Base interactions energy: -96.496 where: short stacking energy: -61.403 Base-Backbone interact. energy: -0.180 local terms energy: -75.197516 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -12.969 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -138.051869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.051869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.051869 (E_RNA) where: Base-Base interactions energy: -73.368 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.611 local terms energy: -64.073690 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -143.381968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.381968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.381968 (E_RNA) where: Base-Base interactions energy: -67.264 where: short stacking energy: -66.525 Base-Backbone interact. energy: -0.064 local terms energy: -76.053768 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -139.809394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.809394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.809394 (E_RNA) where: Base-Base interactions energy: -70.124 where: short stacking energy: -50.700 Base-Backbone interact. energy: 0.379 local terms energy: -70.064550 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -107.516815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.516815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.516815 (E_RNA) where: Base-Base interactions energy: -46.352 where: short stacking energy: -42.255 Base-Backbone interact. energy: -0.505 local terms energy: -60.660197 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: 0.627 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -304.177742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.177742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.177742 (E_RNA) where: Base-Base interactions energy: -197.514 where: short stacking energy: -125.969 Base-Backbone interact. energy: -0.155 local terms energy: -106.508469 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -28.164 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -285.163698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.163698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.163698 (E_RNA) where: Base-Base interactions energy: -175.564 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.009 local terms energy: -109.591125 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -236.663830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.663830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.663830 (E_RNA) where: Base-Base interactions energy: -132.916 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.042 local terms energy: -103.706265 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -230.380200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.380200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.380200 (E_RNA) where: Base-Base interactions energy: -132.851 where: short stacking energy: -92.836 Base-Backbone interact. energy: -0.506 local terms energy: -97.022730 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -201.420936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.420936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.420936 (E_RNA) where: Base-Base interactions energy: -117.584 where: short stacking energy: -86.918 Base-Backbone interact. energy: -1.674 local terms energy: -82.162301 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -168.555308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.555308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.555308 (E_RNA) where: Base-Base interactions energy: -92.018 where: short stacking energy: -56.852 Base-Backbone interact. energy: -0.768 local terms energy: -75.769631 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -5.645 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: 373 Temperature: 1.200000 Total energy: -145.270220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.270220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.270220 (E_RNA) where: Base-Base interactions energy: -65.459 where: short stacking energy: -64.979 Base-Backbone interact. energy: -0.936 local terms energy: -78.875618 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -13.272 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: 373 Temperature: 1.250000 Total energy: -143.765196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.765196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.765196 (E_RNA) where: Base-Base interactions energy: -67.539 where: short stacking energy: -58.949 Base-Backbone interact. energy: 0.744 local terms energy: -76.970428 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.077 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: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -123.799214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.799214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.799214 (E_RNA) where: Base-Base interactions energy: -41.332 where: short stacking energy: -37.646 Base-Backbone interact. energy: -0.250 local terms energy: -82.216894 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -8.630 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -121.846147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.846147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.846147 (E_RNA) where: Base-Base interactions energy: -50.279 where: short stacking energy: -50.279 Base-Backbone interact. energy: 0.294 local terms energy: -71.861137 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -300.397635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.397635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.397635 (E_RNA) where: Base-Base interactions energy: -191.223 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.072 local terms energy: -109.102638 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -30.451 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: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -281.376615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.376615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.376615 (E_RNA) where: Base-Base interactions energy: -182.711 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.700 local terms energy: -97.965755 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -243.276357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.276357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.276357 (E_RNA) where: Base-Base interactions energy: -147.644 where: short stacking energy: -86.331 Base-Backbone interact. energy: -1.045 local terms energy: -94.587181 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -206.256576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.256576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.256576 (E_RNA) where: Base-Base interactions energy: -115.066 where: short stacking energy: -82.092 Base-Backbone interact. energy: -0.465 local terms energy: -90.725996 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -205.530615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.530615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.530615 (E_RNA) where: Base-Base interactions energy: -119.213 where: short stacking energy: -81.087 Base-Backbone interact. energy: -0.861 local terms energy: -85.456710 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -177.208544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.208544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.208544 (E_RNA) where: Base-Base interactions energy: -104.583 where: short stacking energy: -68.619 Base-Backbone interact. energy: -1.545 local terms energy: -71.080268 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -3.207 tors. eta vs tors. theta energy: -15.207 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -156.722312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.722312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.722312 (E_RNA) where: Base-Base interactions energy: -78.347 where: short stacking energy: -78.032 Base-Backbone interact. energy: -0.369 local terms energy: -78.006283 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -142.298171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.298171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.298171 (E_RNA) where: Base-Base interactions energy: -73.955 where: short stacking energy: -54.411 Base-Backbone interact. energy: -0.067 local terms energy: -68.275673 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -2.957 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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -110.522649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.522649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.522649 (E_RNA) where: Base-Base interactions energy: -45.383 where: short stacking energy: -41.854 Base-Backbone interact. energy: -0.297 local terms energy: -64.841755 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -6.875 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: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -133.955559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.955559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.955559 (E_RNA) where: Base-Base interactions energy: -69.889 where: short stacking energy: -55.562 Base-Backbone interact. energy: 1.498 local terms energy: -65.564482 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -295.968483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.968483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.968483 (E_RNA) where: Base-Base interactions energy: -184.874 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.014 local terms energy: -111.080134 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -246.241748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.241748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.241748 (E_RNA) where: Base-Base interactions energy: -138.415 where: short stacking energy: -102.610 Base-Backbone interact. energy: -0.425 local terms energy: -107.401143 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -27.325 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -262.050502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050502 (E_RNA) where: Base-Base interactions energy: -155.198 where: short stacking energy: -100.982 Base-Backbone interact. energy: -0.863 local terms energy: -105.989100 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -23.345 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -220.391360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.391360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.391360 (E_RNA) where: Base-Base interactions energy: -120.927 where: short stacking energy: -87.299 Base-Backbone interact. energy: -0.558 local terms energy: -98.906928 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -23.639 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: 375 Temperature: 1.100000 Total energy: -194.049431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.049431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.049431 (E_RNA) where: Base-Base interactions energy: -107.725 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.839 local terms energy: -85.485455 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -176.525809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.525809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.525809 (E_RNA) where: Base-Base interactions energy: -89.596 where: short stacking energy: -58.779 Base-Backbone interact. energy: -1.535 local terms energy: -85.394228 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -122.768802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.768802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.768802 (E_RNA) where: Base-Base interactions energy: -52.060 where: short stacking energy: -45.810 Base-Backbone interact. energy: -0.061 local terms energy: -70.647760 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -6.456 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -126.226173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.226173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.226173 (E_RNA) where: Base-Base interactions energy: -63.112 where: short stacking energy: -51.502 Base-Backbone interact. energy: -0.330 local terms energy: -62.784183 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -121.590222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.590222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.590222 (E_RNA) where: Base-Base interactions energy: -51.032 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.507 local terms energy: -70.051437 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -117.634581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.634581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.634581 (E_RNA) where: Base-Base interactions energy: -46.958 where: short stacking energy: -28.539 Base-Backbone interact. energy: -0.146 local terms energy: -70.529839 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -292.943870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.943870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.943870 (E_RNA) where: Base-Base interactions energy: -178.364 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.692 local terms energy: -113.887668 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -31.359 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -235.177228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.177228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.177228 (E_RNA) where: Base-Base interactions energy: -137.870 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.114 local terms energy: -97.193167 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -272.616063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.616063 (E_RNA) where: Base-Base interactions energy: -167.416 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.002 local terms energy: -105.197773 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -206.618478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.618478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.618478 (E_RNA) where: Base-Base interactions energy: -120.656 where: short stacking energy: -90.834 Base-Backbone interact. energy: -0.056 local terms energy: -85.906474 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -14.096 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -197.464652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.464652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.464652 (E_RNA) where: Base-Base interactions energy: -107.126 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.142 local terms energy: -90.197067 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -187.282107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.282107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.282107 (E_RNA) where: Base-Base interactions energy: -104.928 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.137 local terms energy: -82.216405 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -18.195 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: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -133.454691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.454691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.454691 (E_RNA) where: Base-Base interactions energy: -60.196 where: short stacking energy: -56.610 Base-Backbone interact. energy: -0.267 local terms energy: -72.991753 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -133.402215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.402215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.402215 (E_RNA) where: Base-Base interactions energy: -55.934 where: short stacking energy: -51.456 Base-Backbone interact. energy: -0.057 local terms energy: -77.411201 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -12.246 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -127.663860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.663860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.663860 (E_RNA) where: Base-Base interactions energy: -56.754 where: short stacking energy: -55.150 Base-Backbone interact. energy: -0.488 local terms energy: -70.421455 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -10.947 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: 376 Temperature: 1.350000 Total energy: -117.916149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.916149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.916149 (E_RNA) where: Base-Base interactions energy: -56.392 where: short stacking energy: -53.879 Base-Backbone interact. energy: 0.913 local terms energy: -62.437472 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -293.868101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.868101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.868101 (E_RNA) where: Base-Base interactions energy: -183.674 where: short stacking energy: -110.229 Base-Backbone interact. energy: -0.246 local terms energy: -109.948460 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -28.973 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -281.950509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.950509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.950509 (E_RNA) where: Base-Base interactions energy: -176.009 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.064 local terms energy: -105.877305 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -28.987 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -231.411805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.411805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.411805 (E_RNA) where: Base-Base interactions energy: -131.223 where: short stacking energy: -97.457 Base-Backbone interact. energy: 0.553 local terms energy: -100.741715 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -25.036 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -209.411824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.411824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.411824 (E_RNA) where: Base-Base interactions energy: -115.108 where: short stacking energy: -83.316 Base-Backbone interact. energy: -0.410 local terms energy: -93.893847 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -18.291 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -232.516901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.516901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.516901 (E_RNA) where: Base-Base interactions energy: -129.707 where: short stacking energy: -93.153 Base-Backbone interact. energy: -0.263 local terms energy: -102.546905 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -174.463185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.463185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.463185 (E_RNA) where: Base-Base interactions energy: -103.386 where: short stacking energy: -57.989 Base-Backbone interact. energy: -0.357 local terms energy: -70.719534 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -8.091 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: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -134.039529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.039529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.039529 (E_RNA) where: Base-Base interactions energy: -61.577 where: short stacking energy: -61.577 Base-Backbone interact. energy: -0.141 local terms energy: -72.321646 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -141.128864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.128864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.128864 (E_RNA) where: Base-Base interactions energy: -69.780 where: short stacking energy: -52.368 Base-Backbone interact. energy: -0.626 local terms energy: -70.722111 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -134.136841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.136841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.136841 (E_RNA) where: Base-Base interactions energy: -67.414 where: short stacking energy: -59.929 Base-Backbone interact. energy: 0.261 local terms energy: -66.983778 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -118.401308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.401308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.401308 (E_RNA) where: Base-Base interactions energy: -53.766 where: short stacking energy: -50.479 Base-Backbone interact. energy: 1.428 local terms energy: -66.063340 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -6.607 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -13.173 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -305.049266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.049266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.049266 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -120.416 Base-Backbone interact. energy: -0.001 local terms energy: -113.673170 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -30.386 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -292.220394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.220394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.220394 (E_RNA) where: Base-Base interactions energy: -182.534 where: short stacking energy: -109.423 Base-Backbone interact. energy: -2.577 local terms energy: -107.109248 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -202.036189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.036189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.036189 (E_RNA) where: Base-Base interactions energy: -112.322 where: short stacking energy: -74.315 Base-Backbone interact. energy: -0.776 local terms energy: -88.938259 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -11.284 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -234.511488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.511488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.511488 (E_RNA) where: Base-Base interactions energy: -134.026 where: short stacking energy: -90.556 Base-Backbone interact. energy: -0.629 local terms energy: -99.856606 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -203.242849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.242849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.242849 (E_RNA) where: Base-Base interactions energy: -118.036 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.071 local terms energy: -85.136258 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -18.024 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -197.013091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.013091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.013091 (E_RNA) where: Base-Base interactions energy: -121.791 where: short stacking energy: -71.465 Base-Backbone interact. energy: 0.114 local terms energy: -75.336204 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -15.128 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: 378 Temperature: 1.200000 Total energy: -169.719050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.719050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.719050 (E_RNA) where: Base-Base interactions energy: -96.868 where: short stacking energy: -55.777 Base-Backbone interact. energy: -0.378 local terms energy: -72.473040 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -141.729262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.729262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.729262 (E_RNA) where: Base-Base interactions energy: -65.526 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.219 local terms energy: -75.984861 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.024 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -159.658459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.658459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.658459 (E_RNA) where: Base-Base interactions energy: -87.126 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.156 local terms energy: -72.376413 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -3.447 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: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -110.839039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.839039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.839039 (E_RNA) where: Base-Base interactions energy: -50.310 where: short stacking energy: -49.974 Base-Backbone interact. energy: 0.341 local terms energy: -60.870110 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -3.466 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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -297.215858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.215858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.215858 (E_RNA) where: Base-Base interactions energy: -190.390 where: short stacking energy: -119.290 Base-Backbone interact. energy: -0.025 local terms energy: -106.801001 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -279.764193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.764193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.764193 (E_RNA) where: Base-Base interactions energy: -170.164 where: short stacking energy: -111.090 Base-Backbone interact. energy: -0.007 local terms energy: -109.592970 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -229.541070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.541070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.541070 (E_RNA) where: Base-Base interactions energy: -135.100 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.574 local terms energy: -93.866917 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -238.633608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.633608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.633608 (E_RNA) where: Base-Base interactions energy: -147.570 where: short stacking energy: -100.157 Base-Backbone interact. energy: -0.215 local terms energy: -90.848517 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -21.298 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -217.819843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.819843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.819843 (E_RNA) where: Base-Base interactions energy: -122.428 where: short stacking energy: -82.584 Base-Backbone interact. energy: -0.090 local terms energy: -95.302074 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -198.287439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.287439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.287439 (E_RNA) where: Base-Base interactions energy: -116.649 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.817 local terms energy: -80.821367 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -179.640376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.640376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.640376 (E_RNA) where: Base-Base interactions energy: -108.489 where: short stacking energy: -61.276 Base-Backbone interact. energy: 1.126 local terms energy: -72.276679 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -160.414795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.414795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.414795 (E_RNA) where: Base-Base interactions energy: -93.915 where: short stacking energy: -62.212 Base-Backbone interact. energy: -0.727 local terms energy: -65.771941 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -8.537 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -137.716025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.716025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.716025 (E_RNA) where: Base-Base interactions energy: -60.429 where: short stacking energy: -57.931 Base-Backbone interact. energy: 1.407 local terms energy: -78.693151 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -15.600 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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -105.885971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.885971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.885971 (E_RNA) where: Base-Base interactions energy: -47.984 where: short stacking energy: -39.361 Base-Backbone interact. energy: 0.039 local terms energy: -57.941127 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -2.089 tors. eta vs tors. theta energy: 0.980 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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -298.546391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.546391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.546391 (E_RNA) where: Base-Base interactions energy: -186.585 where: short stacking energy: -124.441 Base-Backbone interact. energy: 0.203 local terms energy: -112.163746 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -32.261 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -304.203835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.203835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.203835 (E_RNA) where: Base-Base interactions energy: -193.925 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.037 local terms energy: -110.241734 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -27.463 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -250.900363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.900363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.900363 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.260 local terms energy: -98.120812 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -206.005732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.005732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.005732 (E_RNA) where: Base-Base interactions energy: -115.237 where: short stacking energy: -77.442 Base-Backbone interact. energy: -0.015 local terms energy: -90.753002 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -219.046494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.046494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.046494 (E_RNA) where: Base-Base interactions energy: -125.257 where: short stacking energy: -80.388 Base-Backbone interact. energy: -0.597 local terms energy: -93.192925 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -17.037 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -194.933422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.933422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.933422 (E_RNA) where: Base-Base interactions energy: -110.052 where: short stacking energy: -78.787 Base-Backbone interact. energy: 0.563 local terms energy: -85.444923 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -11.665 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -160.467873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.467873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.467873 (E_RNA) where: Base-Base interactions energy: -87.008 where: short stacking energy: -55.777 Base-Backbone interact. energy: 0.299 local terms energy: -73.758864 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -6.535 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -160.081772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.081772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.081772 (E_RNA) where: Base-Base interactions energy: -87.361 where: short stacking energy: -63.048 Base-Backbone interact. energy: -1.161 local terms energy: -71.559539 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -125.376666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.376666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.376666 (E_RNA) where: Base-Base interactions energy: -66.654 where: short stacking energy: -52.894 Base-Backbone interact. energy: -0.237 local terms energy: -58.485525 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -7.622 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -116.659374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.659374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.659374 (E_RNA) where: Base-Base interactions energy: -48.064 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.271 local terms energy: -68.324698 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -287.256057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.256057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.256057 (E_RNA) where: Base-Base interactions energy: -182.736 where: short stacking energy: -115.720 Base-Backbone interact. energy: -0.004 local terms energy: -104.515555 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -29.314 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -271.983657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.983657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.983657 (E_RNA) where: Base-Base interactions energy: -161.454 where: short stacking energy: -108.666 Base-Backbone interact. energy: -0.903 local terms energy: -109.626563 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -258.496884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.496884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.496884 (E_RNA) where: Base-Base interactions energy: -173.827 where: short stacking energy: -97.990 Base-Backbone interact. energy: -0.151 local terms energy: -84.519019 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -220.951304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.951304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.951304 (E_RNA) where: Base-Base interactions energy: -140.205 where: short stacking energy: -80.029 Base-Backbone interact. energy: -0.567 local terms energy: -80.179341 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -193.738199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.738199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.738199 (E_RNA) where: Base-Base interactions energy: -106.406 where: short stacking energy: -83.102 Base-Backbone interact. energy: -0.092 local terms energy: -87.240556 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -180.696492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.696492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.696492 (E_RNA) where: Base-Base interactions energy: -111.712 where: short stacking energy: -66.872 Base-Backbone interact. energy: 1.629 local terms energy: -70.613211 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -175.034111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.034111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.034111 (E_RNA) where: Base-Base interactions energy: -85.669 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.640 local terms energy: -88.724655 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -175.867230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.867230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.867230 (E_RNA) where: Base-Base interactions energy: -108.391 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.810 local terms energy: -66.666218 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -137.894782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.894782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.894782 (E_RNA) where: Base-Base interactions energy: -59.584 where: short stacking energy: -59.584 Base-Backbone interact. energy: -0.228 local terms energy: -78.082925 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -5.391 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -121.275387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.275387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.275387 (E_RNA) where: Base-Base interactions energy: -56.342 where: short stacking energy: -53.513 Base-Backbone interact. energy: 1.455 local terms energy: -66.388590 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -11.685 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: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -279.455457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.455457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.455457 (E_RNA) where: Base-Base interactions energy: -171.370 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.056 local terms energy: -108.029623 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -284.180978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.180978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.180978 (E_RNA) where: Base-Base interactions energy: -171.963 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.720 local terms energy: -111.497342 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -243.354423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.354423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.354423 (E_RNA) where: Base-Base interactions energy: -143.502 where: short stacking energy: -77.120 Base-Backbone interact. energy: -0.590 local terms energy: -99.261795 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -213.393706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.393706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.393706 (E_RNA) where: Base-Base interactions energy: -118.007 where: short stacking energy: -88.577 Base-Backbone interact. energy: 0.537 local terms energy: -95.922939 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -190.896472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.896472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.896472 (E_RNA) where: Base-Base interactions energy: -100.747 where: short stacking energy: -68.498 Base-Backbone interact. energy: -0.132 local terms energy: -90.017297 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -9.175 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: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -183.486711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.486711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.486711 (E_RNA) where: Base-Base interactions energy: -111.314 where: short stacking energy: -73.772 Base-Backbone interact. energy: -0.230 local terms energy: -71.942943 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -179.940712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.940712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.940712 (E_RNA) where: Base-Base interactions energy: -92.487 where: short stacking energy: -68.852 Base-Backbone interact. energy: 0.292 local terms energy: -87.745730 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -180.843933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.843933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.843933 (E_RNA) where: Base-Base interactions energy: -98.973 where: short stacking energy: -69.527 Base-Backbone interact. energy: -0.208 local terms energy: -81.663256 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -17.957 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: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -128.306330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.306330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.306330 (E_RNA) where: Base-Base interactions energy: -56.577 where: short stacking energy: -54.712 Base-Backbone interact. energy: 0.956 local terms energy: -72.685216 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -110.540859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.540859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.540859 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -47.140 Base-Backbone interact. energy: -0.040 local terms energy: -63.360636 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -267.695383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.695383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.695383 (E_RNA) where: Base-Base interactions energy: -155.437 where: short stacking energy: -99.842 Base-Backbone interact. energy: -0.326 local terms energy: -111.932150 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -236.825385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.825385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.825385 (E_RNA) where: Base-Base interactions energy: -141.576 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.875 local terms energy: -94.374455 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -18.102 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: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -263.876982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.876982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.876982 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.777 local terms energy: -111.572546 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -192.462533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.462533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.462533 (E_RNA) where: Base-Base interactions energy: -100.353 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.214 local terms energy: -91.894683 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -15.937 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: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -196.940000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.940000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.940000 (E_RNA) where: Base-Base interactions energy: -107.889 where: short stacking energy: -78.493 Base-Backbone interact. energy: -0.567 local terms energy: -88.484012 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -195.937712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.937712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.937712 (E_RNA) where: Base-Base interactions energy: -112.538 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.139 local terms energy: -83.260386 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -195.337188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.337188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.337188 (E_RNA) where: Base-Base interactions energy: -101.455 where: short stacking energy: -75.284 Base-Backbone interact. energy: -0.267 local terms energy: -93.615092 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -175.642286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.642286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.642286 (E_RNA) where: Base-Base interactions energy: -95.811 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.142 local terms energy: -79.689444 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -7.187 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -127.217450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.217450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.217450 (E_RNA) where: Base-Base interactions energy: -65.440 where: short stacking energy: -46.327 Base-Backbone interact. energy: -0.193 local terms energy: -61.584432 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -126.068894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.068894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.068894 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -56.764 Base-Backbone interact. energy: -0.055 local terms energy: -61.647407 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -271.743395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.743395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.743395 (E_RNA) where: Base-Base interactions energy: -172.832 where: short stacking energy: -108.261 Base-Backbone interact. energy: -0.829 local terms energy: -98.082751 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.696 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: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -267.855014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.855014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.855014 (E_RNA) where: Base-Base interactions energy: -166.948 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.039 local terms energy: -100.868776 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -269.639654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.639654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.639654 (E_RNA) where: Base-Base interactions energy: -162.140 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.611 local terms energy: -106.888707 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -214.611510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.611510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.611510 (E_RNA) where: Base-Base interactions energy: -121.866 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.406 local terms energy: -92.339789 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -21.455 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -206.797935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.797935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.797935 (E_RNA) where: Base-Base interactions energy: -111.269 where: short stacking energy: -77.391 Base-Backbone interact. energy: -0.082 local terms energy: -95.446971 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -22.181 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: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -181.079792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.079792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.079792 (E_RNA) where: Base-Base interactions energy: -99.639 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.123 local terms energy: -81.318244 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -196.483660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.483660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.483660 (E_RNA) where: Base-Base interactions energy: -105.569 where: short stacking energy: -78.698 Base-Backbone interact. energy: -0.135 local terms energy: -90.779985 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -135.532619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.532619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.532619 (E_RNA) where: Base-Base interactions energy: -70.315 where: short stacking energy: -54.027 Base-Backbone interact. energy: 1.730 local terms energy: -66.947928 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -125.302269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.302269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.302269 (E_RNA) where: Base-Base interactions energy: -56.494 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.207 local terms energy: -68.601888 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -153.517297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.517297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.517297 (E_RNA) where: Base-Base interactions energy: -70.584 where: short stacking energy: -71.108 Base-Backbone interact. energy: -0.603 local terms energy: -82.329899 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -299.272665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.272665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.272665 (E_RNA) where: Base-Base interactions energy: -186.252 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.035 local terms energy: -112.985740 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -270.865996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.865996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.865996 (E_RNA) where: Base-Base interactions energy: -165.947 where: short stacking energy: -97.439 Base-Backbone interact. energy: -0.155 local terms energy: -104.764185 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.618 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: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -259.457347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.457347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.457347 (E_RNA) where: Base-Base interactions energy: -162.639 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.042 local terms energy: -96.775997 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -235.327682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.327682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.327682 (E_RNA) where: Base-Base interactions energy: -143.359 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.070 local terms energy: -91.898290 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -184.330896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.330896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.330896 (E_RNA) where: Base-Base interactions energy: -95.004 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.118 local terms energy: -89.208471 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -200.739925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.739925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.739925 (E_RNA) where: Base-Base interactions energy: -114.659 where: short stacking energy: -72.865 Base-Backbone interact. energy: 0.512 local terms energy: -86.593297 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -14.368 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: 385 Temperature: 1.200000 Total energy: -168.282129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.282129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.282129 (E_RNA) where: Base-Base interactions energy: -95.863 where: short stacking energy: -57.547 Base-Backbone interact. energy: -0.221 local terms energy: -72.197878 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -137.142573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.142573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.142573 (E_RNA) where: Base-Base interactions energy: -61.241 where: short stacking energy: -46.404 Base-Backbone interact. energy: -0.385 local terms energy: -75.516527 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -11.764 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -159.845640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.845640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.845640 (E_RNA) where: Base-Base interactions energy: -87.325 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.137 local terms energy: -72.383183 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -115.569883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.569883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.569883 (E_RNA) where: Base-Base interactions energy: -57.168 where: short stacking energy: -56.954 Base-Backbone interact. energy: 3.031 local terms energy: -61.433198 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -9.409 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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -288.077060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.077060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.077060 (E_RNA) where: Base-Base interactions energy: -173.245 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.000 local terms energy: -114.831657 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -29.120 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: 386 Temperature: 0.950000 Total energy: -273.629201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.629201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.629201 (E_RNA) where: Base-Base interactions energy: -168.667 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.586 local terms energy: -104.375790 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -233.744620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.744620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.744620 (E_RNA) where: Base-Base interactions energy: -136.458 where: short stacking energy: -93.607 Base-Backbone interact. energy: -0.045 local terms energy: -97.241479 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -235.112647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.112647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.112647 (E_RNA) where: Base-Base interactions energy: -134.631 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.308 local terms energy: -100.173670 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -180.650360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.650360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.650360 (E_RNA) where: Base-Base interactions energy: -95.420 where: short stacking energy: -57.302 Base-Backbone interact. energy: 0.107 local terms energy: -85.337248 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -183.384848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.384848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.384848 (E_RNA) where: Base-Base interactions energy: -102.392 where: short stacking energy: -66.248 Base-Backbone interact. energy: -1.315 local terms energy: -79.677666 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -144.387747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.387747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.387747 (E_RNA) where: Base-Base interactions energy: -71.581 where: short stacking energy: -69.346 Base-Backbone interact. energy: -0.330 local terms energy: -72.476560 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -169.199137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.199137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.199137 (E_RNA) where: Base-Base interactions energy: -95.039 where: short stacking energy: -72.125 Base-Backbone interact. energy: -0.539 local terms energy: -73.621425 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -143.412607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.412607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.412607 (E_RNA) where: Base-Base interactions energy: -57.218 where: short stacking energy: -50.527 Base-Backbone interact. energy: -0.121 local terms energy: -86.073504 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -112.886602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.886602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.886602 (E_RNA) where: Base-Base interactions energy: -50.510 where: short stacking energy: -44.957 Base-Backbone interact. energy: -0.634 local terms energy: -61.743098 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -283.042049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.042049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.042049 (E_RNA) where: Base-Base interactions energy: -168.013 where: short stacking energy: -111.549 Base-Backbone interact. energy: 0.137 local terms energy: -115.166810 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -282.516383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.516383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.516383 (E_RNA) where: Base-Base interactions energy: -173.606 where: short stacking energy: -107.595 Base-Backbone interact. energy: -1.521 local terms energy: -107.389736 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -214.900370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.900370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.900370 (E_RNA) where: Base-Base interactions energy: -113.115 where: short stacking energy: -83.482 Base-Backbone interact. energy: -0.115 local terms energy: -101.671024 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -19.808 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -207.330132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.330132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.330132 (E_RNA) where: Base-Base interactions energy: -111.995 where: short stacking energy: -80.430 Base-Backbone interact. energy: -2.095 local terms energy: -93.240125 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -14.867 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -228.600291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.600291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.600291 (E_RNA) where: Base-Base interactions energy: -132.442 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.022 local terms energy: -96.135791 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -183.486432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.486432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.486432 (E_RNA) where: Base-Base interactions energy: -100.511 where: short stacking energy: -67.573 Base-Backbone interact. energy: -0.100 local terms energy: -82.876355 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -14.111 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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -162.199918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.199918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.199918 (E_RNA) where: Base-Base interactions energy: -81.592 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.635 local terms energy: -79.972733 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -131.470095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.470095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.470095 (E_RNA) where: Base-Base interactions energy: -54.135 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.131 local terms energy: -77.204505 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -170.516754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.516754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.516754 (E_RNA) where: Base-Base interactions energy: -97.670 where: short stacking energy: -62.842 Base-Backbone interact. energy: -0.359 local terms energy: -72.488141 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -116.385331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.385331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.385331 (E_RNA) where: Base-Base interactions energy: -58.104 where: short stacking energy: -44.705 Base-Backbone interact. energy: 0.373 local terms energy: -58.655012 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: 3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -300.658066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.658066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.658066 (E_RNA) where: Base-Base interactions energy: -191.145 where: short stacking energy: -121.500 Base-Backbone interact. energy: -1.424 local terms energy: -108.089944 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -285.922721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.922721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.922721 (E_RNA) where: Base-Base interactions energy: -175.057 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.008 local terms energy: -110.857777 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -232.067477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.067477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.067477 (E_RNA) where: Base-Base interactions energy: -131.992 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.839 local terms energy: -99.236252 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -14.940 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -210.162347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.162347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.162347 (E_RNA) where: Base-Base interactions energy: -116.685 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.717 local terms energy: -92.760518 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -17.787 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -200.131475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.131475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.131475 (E_RNA) where: Base-Base interactions energy: -119.584 where: short stacking energy: -64.387 Base-Backbone interact. energy: -0.423 local terms energy: -80.124402 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -8.384 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -204.282390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.282390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.282390 (E_RNA) where: Base-Base interactions energy: -114.730 where: short stacking energy: -76.949 Base-Backbone interact. energy: -0.029 local terms energy: -89.523530 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -15.447 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -166.909552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.909552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.909552 (E_RNA) where: Base-Base interactions energy: -81.841 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.531 local terms energy: -84.537702 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -135.483280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.483280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.483280 (E_RNA) where: Base-Base interactions energy: -61.329 where: short stacking energy: -61.329 Base-Backbone interact. energy: -0.031 local terms energy: -74.123813 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -128.961638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.961638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.961638 (E_RNA) where: Base-Base interactions energy: -56.659 where: short stacking energy: -46.040 Base-Backbone interact. energy: -1.057 local terms energy: -71.245828 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -143.094247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.094247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.094247 (E_RNA) where: Base-Base interactions energy: -82.836 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.054 local terms energy: -60.204264 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -8.281 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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -306.023642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.023642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.023642 (E_RNA) where: Base-Base interactions energy: -191.233 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.002 local terms energy: -114.789152 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -282.869598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.869598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.869598 (E_RNA) where: Base-Base interactions energy: -169.562 where: short stacking energy: -114.974 Base-Backbone interact. energy: 0.691 local terms energy: -113.998469 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -29.401 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -229.645763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.645763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.645763 (E_RNA) where: Base-Base interactions energy: -133.445 where: short stacking energy: -96.489 Base-Backbone interact. energy: 2.419 local terms energy: -98.619451 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -15.684 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -214.200361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.200361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.200361 (E_RNA) where: Base-Base interactions energy: -118.680 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.369 local terms energy: -95.150884 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.691 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -211.719102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.719102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.719102 (E_RNA) where: Base-Base interactions energy: -121.084 where: short stacking energy: -80.044 Base-Backbone interact. energy: -0.005 local terms energy: -90.630414 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -144.103595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.103595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.103595 (E_RNA) where: Base-Base interactions energy: -67.635 where: short stacking energy: -67.635 Base-Backbone interact. energy: -0.065 local terms energy: -76.402957 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -171.221799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.221799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.221799 (E_RNA) where: Base-Base interactions energy: -97.823 where: short stacking energy: -65.209 Base-Backbone interact. energy: -0.646 local terms energy: -72.752751 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -10.838 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: 389 Temperature: 1.250000 Total energy: -128.922873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.922873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.922873 (E_RNA) where: Base-Base interactions energy: -58.458 where: short stacking energy: -58.057 Base-Backbone interact. energy: -0.145 local terms energy: -70.319514 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -11.054 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -122.476889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.476889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.476889 (E_RNA) where: Base-Base interactions energy: -56.347 where: short stacking energy: -56.347 Base-Backbone interact. energy: -0.277 local terms energy: -65.852684 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -105.678433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.678433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.678433 (E_RNA) where: Base-Base interactions energy: -39.924 where: short stacking energy: -33.646 Base-Backbone interact. energy: -0.152 local terms energy: -65.602286 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -274.194053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.194053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.194053 (E_RNA) where: Base-Base interactions energy: -171.188 where: short stacking energy: -116.547 Base-Backbone interact. energy: -0.808 local terms energy: -102.197407 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -286.709146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.709146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.709146 (E_RNA) where: Base-Base interactions energy: -179.629 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.001 local terms energy: -107.079035 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -26.899 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -227.954408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.954408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.954408 (E_RNA) where: Base-Base interactions energy: -130.508 where: short stacking energy: -76.326 Base-Backbone interact. energy: -0.265 local terms energy: -97.180677 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -18.920 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -213.834813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.834813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.834813 (E_RNA) where: Base-Base interactions energy: -126.362 where: short stacking energy: -91.708 Base-Backbone interact. energy: -0.165 local terms energy: -87.307717 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -212.835059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.835059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.835059 (E_RNA) where: Base-Base interactions energy: -117.570 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.043 local terms energy: -95.222547 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -17.200 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -158.620701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.620701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.620701 (E_RNA) where: Base-Base interactions energy: -83.403 where: short stacking energy: -77.792 Base-Backbone interact. energy: 0.166 local terms energy: -75.383539 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -152.914103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.914103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.914103 (E_RNA) where: Base-Base interactions energy: -80.300 where: short stacking energy: -79.587 Base-Backbone interact. energy: -0.181 local terms energy: -72.432394 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -13.989 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -138.613753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.613753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.613753 (E_RNA) where: Base-Base interactions energy: -72.898 where: short stacking energy: -60.743 Base-Backbone interact. energy: -0.151 local terms energy: -65.565273 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -111.546985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.546985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.546985 (E_RNA) where: Base-Base interactions energy: -39.330 where: short stacking energy: -39.330 Base-Backbone interact. energy: -0.308 local terms energy: -71.908732 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -131.837833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.837833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.837833 (E_RNA) where: Base-Base interactions energy: -57.868 where: short stacking energy: -48.069 Base-Backbone interact. energy: -0.123 local terms energy: -73.847367 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -14.322 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -289.200438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.200438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.200438 (E_RNA) where: Base-Base interactions energy: -188.264 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.003 local terms energy: -100.933179 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -276.915023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.915023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.915023 (E_RNA) where: Base-Base interactions energy: -168.975 where: short stacking energy: -103.924 Base-Backbone interact. energy: -0.084 local terms energy: -107.856001 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -26.246 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -239.757777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.757777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.757777 (E_RNA) where: Base-Base interactions energy: -152.649 where: short stacking energy: -99.161 Base-Backbone interact. energy: -0.219 local terms energy: -86.890047 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -238.185739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.185739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.185739 (E_RNA) where: Base-Base interactions energy: -140.249 where: short stacking energy: -94.564 Base-Backbone interact. energy: -0.045 local terms energy: -97.892135 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -209.009813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.009813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.009813 (E_RNA) where: Base-Base interactions energy: -113.818 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.020 local terms energy: -95.172108 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -24.693 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -154.637801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.637801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.637801 (E_RNA) where: Base-Base interactions energy: -72.419 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.563 local terms energy: -81.655426 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -140.935860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.935860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.935860 (E_RNA) where: Base-Base interactions energy: -66.211 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.401 local terms energy: -74.323148 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -6.720 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: 391 Temperature: 1.250000 Total energy: -136.844560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.844560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.844560 (E_RNA) where: Base-Base interactions energy: -56.792 where: short stacking energy: -56.575 Base-Backbone interact. energy: -0.239 local terms energy: -79.813653 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -10.719 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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -116.335371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.335371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.335371 (E_RNA) where: Base-Base interactions energy: -47.055 where: short stacking energy: -46.001 Base-Backbone interact. energy: -0.513 local terms energy: -68.767181 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -7.928 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -117.798622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.798622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.798622 (E_RNA) where: Base-Base interactions energy: -56.745 where: short stacking energy: -56.590 Base-Backbone interact. energy: -0.322 local terms energy: -60.731692 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -292.079778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.079778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.079778 (E_RNA) where: Base-Base interactions energy: -186.194 where: short stacking energy: -117.251 Base-Backbone interact. energy: -1.071 local terms energy: -104.814885 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -290.401792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.401792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.401792 (E_RNA) where: Base-Base interactions energy: -184.062 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.959 local terms energy: -105.380235 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -239.422294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.422294 (E_RNA) where: Base-Base interactions energy: -144.492 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.990 local terms energy: -93.940092 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -229.745968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.745968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.745968 (E_RNA) where: Base-Base interactions energy: -137.953 where: short stacking energy: -89.767 Base-Backbone interact. energy: 1.231 local terms energy: -93.023508 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -219.329643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.329643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.329643 (E_RNA) where: Base-Base interactions energy: -123.493 where: short stacking energy: -87.728 Base-Backbone interact. energy: 0.164 local terms energy: -96.000741 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -154.499468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.499468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.499468 (E_RNA) where: Base-Base interactions energy: -74.661 where: short stacking energy: -48.380 Base-Backbone interact. energy: 1.059 local terms energy: -80.897971 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -147.244617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.244617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.244617 (E_RNA) where: Base-Base interactions energy: -75.603 where: short stacking energy: -72.324 Base-Backbone interact. energy: 0.144 local terms energy: -71.786064 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -8.225 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -133.839906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.839906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.839906 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -47.196 Base-Backbone interact. energy: -0.055 local terms energy: -75.287316 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -2.508 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -117.896857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.896857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.896857 (E_RNA) where: Base-Base interactions energy: -49.204 where: short stacking energy: -39.283 Base-Backbone interact. energy: -0.220 local terms energy: -68.472838 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -120.011706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.011706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.011706 (E_RNA) where: Base-Base interactions energy: -53.513 where: short stacking energy: -53.513 Base-Backbone interact. energy: -0.016 local terms energy: -66.482983 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -5.571 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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -288.762547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.762547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.762547 (E_RNA) where: Base-Base interactions energy: -189.839 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.660 local terms energy: -98.263835 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -233.796111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.796111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.796111 (E_RNA) where: Base-Base interactions energy: -145.012 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.838 local terms energy: -87.945639 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -277.299664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.299664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.299664 (E_RNA) where: Base-Base interactions energy: -179.824 where: short stacking energy: -104.812 Base-Backbone interact. energy: -0.301 local terms energy: -97.174005 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -17.692 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: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -199.807028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.807028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.807028 (E_RNA) where: Base-Base interactions energy: -113.967 where: short stacking energy: -79.353 Base-Backbone interact. energy: -0.087 local terms energy: -85.752886 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -214.880306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.880306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.880306 (E_RNA) where: Base-Base interactions energy: -122.735 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.009 local terms energy: -92.135607 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -14.762 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: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -144.552955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.552955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.552955 (E_RNA) where: Base-Base interactions energy: -70.752 where: short stacking energy: -70.752 Base-Backbone interact. energy: -0.008 local terms energy: -73.792822 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -13.234 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: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -147.411898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.411898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.411898 (E_RNA) where: Base-Base interactions energy: -75.881 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.104 local terms energy: -71.426601 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -127.592181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.592181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.592181 (E_RNA) where: Base-Base interactions energy: -53.155 where: short stacking energy: -54.191 Base-Backbone interact. energy: -0.772 local terms energy: -73.665361 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -121.317222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.317222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.317222 (E_RNA) where: Base-Base interactions energy: -56.863 where: short stacking energy: -45.361 Base-Backbone interact. energy: 0.177 local terms energy: -64.631405 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -112.136894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.136894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.136894 (E_RNA) where: Base-Base interactions energy: -41.176 where: short stacking energy: -36.089 Base-Backbone interact. energy: -0.159 local terms energy: -70.802373 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -13.512 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -284.532176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.532176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.532176 (E_RNA) where: Base-Base interactions energy: -174.149 where: short stacking energy: -112.323 Base-Backbone interact. energy: 0.532 local terms energy: -110.914917 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -256.856295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.856295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.856295 (E_RNA) where: Base-Base interactions energy: -152.489 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.346 local terms energy: -104.021049 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -228.892103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.892103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.892103 (E_RNA) where: Base-Base interactions energy: -122.583 where: short stacking energy: -86.706 Base-Backbone interact. energy: -0.793 local terms energy: -105.515995 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -22.305 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -209.229509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.229509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.229509 (E_RNA) where: Base-Base interactions energy: -110.733 where: short stacking energy: -81.083 Base-Backbone interact. energy: -0.929 local terms energy: -97.567817 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -212.062043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.062043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.062043 (E_RNA) where: Base-Base interactions energy: -122.431 where: short stacking energy: -77.395 Base-Backbone interact. energy: -0.857 local terms energy: -88.773600 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -154.052627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.052627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.052627 (E_RNA) where: Base-Base interactions energy: -73.404 where: short stacking energy: -73.404 Base-Backbone interact. energy: -0.188 local terms energy: -80.460741 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -13.065 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: 394 Temperature: 1.200000 Total energy: -139.218466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.218466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.218466 (E_RNA) where: Base-Base interactions energy: -59.757 where: short stacking energy: -59.821 Base-Backbone interact. energy: 0.273 local terms energy: -79.734663 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -128.233684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.233684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.233684 (E_RNA) where: Base-Base interactions energy: -65.496 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.611 local terms energy: -62.127025 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -130.864110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.864110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.864110 (E_RNA) where: Base-Base interactions energy: -51.692 where: short stacking energy: -51.692 Base-Backbone interact. energy: -0.145 local terms energy: -79.027396 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -119.746006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.746006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.746006 (E_RNA) where: Base-Base interactions energy: -54.760 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.071 local terms energy: -64.915222 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -291.150684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.150684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.150684 (E_RNA) where: Base-Base interactions energy: -183.140 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.059 local terms energy: -107.951644 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -246.915795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.915795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.915795 (E_RNA) where: Base-Base interactions energy: -145.747 where: short stacking energy: -96.317 Base-Backbone interact. energy: 1.788 local terms energy: -102.956173 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -225.430719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.430719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.430719 (E_RNA) where: Base-Base interactions energy: -133.339 where: short stacking energy: -100.084 Base-Backbone interact. energy: 1.869 local terms energy: -93.961000 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -228.402180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.402180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.402180 (E_RNA) where: Base-Base interactions energy: -133.671 where: short stacking energy: -97.554 Base-Backbone interact. energy: -0.073 local terms energy: -94.657869 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -23.150 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -203.346121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.346121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.346121 (E_RNA) where: Base-Base interactions energy: -117.461 where: short stacking energy: -84.168 Base-Backbone interact. energy: -0.128 local terms energy: -85.756813 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -161.974079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.974079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.974079 (E_RNA) where: Base-Base interactions energy: -80.517 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.218 local terms energy: -81.238687 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -126.926086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.926086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.926086 (E_RNA) where: Base-Base interactions energy: -49.516 where: short stacking energy: -47.064 Base-Backbone interact. energy: -0.297 local terms energy: -77.113046 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -126.461325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.461325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.461325 (E_RNA) where: Base-Base interactions energy: -56.751 where: short stacking energy: -51.643 Base-Backbone interact. energy: -0.115 local terms energy: -69.595493 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -4.374 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -123.448228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.448228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.448228 (E_RNA) where: Base-Base interactions energy: -54.198 where: short stacking energy: -52.459 Base-Backbone interact. energy: -0.058 local terms energy: -69.192285 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -117.602198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.602198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.602198 (E_RNA) where: Base-Base interactions energy: -51.612 where: short stacking energy: -36.106 Base-Backbone interact. energy: -1.169 local terms energy: -64.820524 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -292.834726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.834726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.834726 (E_RNA) where: Base-Base interactions energy: -184.815 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.000 local terms energy: -108.019501 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -244.570186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.570186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.570186 (E_RNA) where: Base-Base interactions energy: -151.103 where: short stacking energy: -89.606 Base-Backbone interact. energy: -0.088 local terms energy: -93.379236 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -18.923 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -224.148883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.148883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.148883 (E_RNA) where: Base-Base interactions energy: -128.318 where: short stacking energy: -89.185 Base-Backbone interact. energy: -0.086 local terms energy: -95.744862 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -210.609523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.609523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.609523 (E_RNA) where: Base-Base interactions energy: -122.423 where: short stacking energy: -64.951 Base-Backbone interact. energy: -0.009 local terms energy: -88.177699 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -204.538152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.538152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.538152 (E_RNA) where: Base-Base interactions energy: -117.135 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.079 local terms energy: -87.324240 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -155.376982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.376982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.376982 (E_RNA) where: Base-Base interactions energy: -78.528 where: short stacking energy: -62.815 Base-Backbone interact. energy: 0.214 local terms energy: -77.062318 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -137.271047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.271047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.271047 (E_RNA) where: Base-Base interactions energy: -63.335 where: short stacking energy: -61.168 Base-Backbone interact. energy: -0.370 local terms energy: -73.566049 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -141.200714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.200714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.200714 (E_RNA) where: Base-Base interactions energy: -64.551 where: short stacking energy: -54.833 Base-Backbone interact. energy: 0.139 local terms energy: -76.788986 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -7.579 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: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -132.816844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.816844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.816844 (E_RNA) where: Base-Base interactions energy: -59.917 where: short stacking energy: -59.917 Base-Backbone interact. energy: -0.113 local terms energy: -72.786715 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -115.033823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033823 (E_RNA) where: Base-Base interactions energy: -52.119 where: short stacking energy: -35.723 Base-Backbone interact. energy: 0.070 local terms energy: -62.985426 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -287.706181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.706181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.706181 (E_RNA) where: Base-Base interactions energy: -176.440 where: short stacking energy: -103.374 Base-Backbone interact. energy: -0.225 local terms energy: -111.041334 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -26.842 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -245.705380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.705380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.705380 (E_RNA) where: Base-Base interactions energy: -156.730 where: short stacking energy: -94.229 Base-Backbone interact. energy: -0.858 local terms energy: -88.117691 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -244.336829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.336829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.336829 (E_RNA) where: Base-Base interactions energy: -135.014 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.514 local terms energy: -108.809708 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -223.539462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.539462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.539462 (E_RNA) where: Base-Base interactions energy: -130.877 where: short stacking energy: -94.528 Base-Backbone interact. energy: -0.272 local terms energy: -92.391017 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -13.983 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -210.310515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.310515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.310515 (E_RNA) where: Base-Base interactions energy: -117.645 where: short stacking energy: -87.636 Base-Backbone interact. energy: -0.101 local terms energy: -92.564735 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -22.049 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -157.848474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.848474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.848474 (E_RNA) where: Base-Base interactions energy: -73.944 where: short stacking energy: -73.944 Base-Backbone interact. energy: -0.098 local terms energy: -83.806791 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -152.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.401704 (E_RNA) where: Base-Base interactions energy: -75.854 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.719 local terms energy: -75.829452 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -7.916 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -127.742432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.742432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.742432 (E_RNA) where: Base-Base interactions energy: -55.768 where: short stacking energy: -56.168 Base-Backbone interact. energy: 3.790 local terms energy: -75.764658 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -130.978336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.978336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.978336 (E_RNA) where: Base-Base interactions energy: -61.659 where: short stacking energy: -61.581 Base-Backbone interact. energy: -0.233 local terms energy: -69.086579 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -7.144 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -133.804911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.804911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.804911 (E_RNA) where: Base-Base interactions energy: -67.358 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.912 local terms energy: -65.534894 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -260.321470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.321470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.321470 (E_RNA) where: Base-Base interactions energy: -166.273 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.521 local terms energy: -93.527696 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -270.345677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.345677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.345677 (E_RNA) where: Base-Base interactions energy: -167.266 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.023 local terms energy: -103.056670 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -29.186 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -225.124940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.124940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.124940 (E_RNA) where: Base-Base interactions energy: -130.925 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.731 local terms energy: -93.468978 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -212.958999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.958999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.958999 (E_RNA) where: Base-Base interactions energy: -115.499 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.149 local terms energy: -97.310936 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -154.821981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.821981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.821981 (E_RNA) where: Base-Base interactions energy: -67.478 where: short stacking energy: -67.478 Base-Backbone interact. energy: -0.101 local terms energy: -87.242960 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -9.089 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -197.697418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.697418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.697418 (E_RNA) where: Base-Base interactions energy: -104.980 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.025 local terms energy: -92.693194 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -131.990104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.990104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.990104 (E_RNA) where: Base-Base interactions energy: -54.648 where: short stacking energy: -54.648 Base-Backbone interact. energy: -0.204 local terms energy: -77.137594 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -13.326 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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -138.157655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.157655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.157655 (E_RNA) where: Base-Base interactions energy: -60.568 where: short stacking energy: -58.148 Base-Backbone interact. energy: 0.826 local terms energy: -78.415441 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -10.386 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: 398 Temperature: 1.300000 Total energy: -155.325423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.325423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.325423 (E_RNA) where: Base-Base interactions energy: -84.842 where: short stacking energy: -55.406 Base-Backbone interact. energy: -0.270 local terms energy: -70.214087 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -113.587818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.587818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.587818 (E_RNA) where: Base-Base interactions energy: -45.381 where: short stacking energy: -41.457 Base-Backbone interact. energy: -0.443 local terms energy: -67.763232 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -13.476 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -281.043391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.043391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.043391 (E_RNA) where: Base-Base interactions energy: -171.018 where: short stacking energy: -104.380 Base-Backbone interact. energy: -0.025 local terms energy: -110.000032 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -283.339386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.339386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.339386 (E_RNA) where: Base-Base interactions energy: -170.366 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.935 local terms energy: -112.038055 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -220.203138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.203138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.203138 (E_RNA) where: Base-Base interactions energy: -132.114 where: short stacking energy: -89.931 Base-Backbone interact. energy: 0.400 local terms energy: -88.489879 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -209.066637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.066637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.066637 (E_RNA) where: Base-Base interactions energy: -119.205 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.177 local terms energy: -89.684922 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -204.810996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.810996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.810996 (E_RNA) where: Base-Base interactions energy: -121.573 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.151 local terms energy: -83.087204 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -177.679641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.679641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.679641 (E_RNA) where: Base-Base interactions energy: -94.694 where: short stacking energy: -63.131 Base-Backbone interact. energy: 0.143 local terms energy: -83.128576 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -140.698131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.698131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.698131 (E_RNA) where: Base-Base interactions energy: -67.002 where: short stacking energy: -65.522 Base-Backbone interact. energy: 0.084 local terms energy: -73.780247 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -7.538 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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -162.800525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.800525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.800525 (E_RNA) where: Base-Base interactions energy: -80.042 where: short stacking energy: -50.909 Base-Backbone interact. energy: -0.217 local terms energy: -82.541941 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -7.456 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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -125.770759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.770759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.770759 (E_RNA) where: Base-Base interactions energy: -54.426 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.244 local terms energy: -71.101024 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -112.441519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.441519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.441519 (E_RNA) where: Base-Base interactions energy: -43.481 where: short stacking energy: -43.481 Base-Backbone interact. energy: 0.176 local terms energy: -69.135916 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -286.257929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.257929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.257929 (E_RNA) where: Base-Base interactions energy: -177.708 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.529 local terms energy: -108.020695 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -28.151 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -279.115235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.115235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.115235 (E_RNA) where: Base-Base interactions energy: -177.311 where: short stacking energy: -117.031 Base-Backbone interact. energy: -0.009 local terms energy: -101.795217 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -11.724 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: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -238.578705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.578705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.578705 (E_RNA) where: Base-Base interactions energy: -136.361 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.686 local terms energy: -101.531495 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -209.190261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.190261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.190261 (E_RNA) where: Base-Base interactions energy: -111.454 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.522 local terms energy: -97.214347 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -18.808 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: 400 Temperature: 1.100000 Total energy: -195.973889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.973889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.973889 (E_RNA) where: Base-Base interactions energy: -119.108 where: short stacking energy: -65.439 Base-Backbone interact. energy: -1.569 local terms energy: -75.296749 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -181.151381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.151381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.151381 (E_RNA) where: Base-Base interactions energy: -103.833 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.047 local terms energy: -77.271292 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -177.616714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.616714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.616714 (E_RNA) where: Base-Base interactions energy: -94.440 where: short stacking energy: -70.729 Base-Backbone interact. energy: -0.663 local terms energy: -82.513804 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -7.126 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: 400 Temperature: 1.250000 Total energy: -132.172322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.172322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.172322 (E_RNA) where: Base-Base interactions energy: -67.889 where: short stacking energy: -58.427 Base-Backbone interact. energy: 0.050 local terms energy: -64.332810 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -110.196028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.196028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.196028 (E_RNA) where: Base-Base interactions energy: -39.219 where: short stacking energy: -38.837 Base-Backbone interact. energy: -1.084 local terms energy: -69.893083 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -116.907032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.907032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.907032 (E_RNA) where: Base-Base interactions energy: -54.333 where: short stacking energy: -35.277 Base-Backbone interact. energy: -1.184 local terms energy: -61.389871 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -280.224178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.224178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.224178 (E_RNA) where: Base-Base interactions energy: -171.383 where: short stacking energy: -99.530 Base-Backbone interact. energy: -0.760 local terms energy: -108.081247 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -273.444049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.444049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.444049 (E_RNA) where: Base-Base interactions energy: -177.966 where: short stacking energy: -116.466 Base-Backbone interact. energy: -0.007 local terms energy: -95.471203 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -246.370772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.370772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.370772 (E_RNA) where: Base-Base interactions energy: -143.472 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.003 local terms energy: -102.896032 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -212.067853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.067853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.067853 (E_RNA) where: Base-Base interactions energy: -131.388 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.909 local terms energy: -79.770438 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -193.782305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.782305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.782305 (E_RNA) where: Base-Base interactions energy: -110.543 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.293 local terms energy: -82.945990 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -189.522543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.522543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.522543 (E_RNA) where: Base-Base interactions energy: -104.793 where: short stacking energy: -61.835 Base-Backbone interact. energy: -0.530 local terms energy: -84.199357 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -168.057023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.057023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.057023 (E_RNA) where: Base-Base interactions energy: -84.817 where: short stacking energy: -55.814 Base-Backbone interact. energy: -0.720 local terms energy: -82.519981 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -113.748614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.748614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.748614 (E_RNA) where: Base-Base interactions energy: -50.229 where: short stacking energy: -48.595 Base-Backbone interact. energy: -0.375 local terms energy: -63.144922 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -10.327 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -144.495668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.495668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.495668 (E_RNA) where: Base-Base interactions energy: -71.723 where: short stacking energy: -66.271 Base-Backbone interact. energy: 0.478 local terms energy: -73.250877 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -117.624637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.624637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.624637 (E_RNA) where: Base-Base interactions energy: -58.675 where: short stacking energy: -53.856 Base-Backbone interact. energy: -0.075 local terms energy: -58.875062 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -292.066883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.066883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.066883 (E_RNA) where: Base-Base interactions energy: -184.107 where: short stacking energy: -110.393 Base-Backbone interact. energy: -0.731 local terms energy: -107.229076 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -267.309547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.309547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.309547 (E_RNA) where: Base-Base interactions energy: -166.592 where: short stacking energy: -102.462 Base-Backbone interact. energy: -0.927 local terms energy: -99.791018 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -24.422 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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -251.768432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.768432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.768432 (E_RNA) where: Base-Base interactions energy: -150.889 where: short stacking energy: -100.628 Base-Backbone interact. energy: 0.853 local terms energy: -101.732937 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -226.276769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.276769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.276769 (E_RNA) where: Base-Base interactions energy: -127.413 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.429 local terms energy: -98.434887 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -175.477895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.477895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.477895 (E_RNA) where: Base-Base interactions energy: -107.107 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.161 local terms energy: -68.209750 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -190.640371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.640371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.640371 (E_RNA) where: Base-Base interactions energy: -105.523 where: short stacking energy: -71.970 Base-Backbone interact. energy: 0.629 local terms energy: -85.746085 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -14.998 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -143.904530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.904530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.904530 (E_RNA) where: Base-Base interactions energy: -58.547 where: short stacking energy: -56.035 Base-Backbone interact. energy: -0.172 local terms energy: -85.185313 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -168.058785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.058785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.058785 (E_RNA) where: Base-Base interactions energy: -91.279 where: short stacking energy: -60.959 Base-Backbone interact. energy: -0.293 local terms energy: -76.487528 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -17.572 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -130.778222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.778222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.778222 (E_RNA) where: Base-Base interactions energy: -53.322 where: short stacking energy: -53.422 Base-Backbone interact. energy: 1.108 local terms energy: -78.563877 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -4.495 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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -127.543127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.543127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.543127 (E_RNA) where: Base-Base interactions energy: -61.703 where: short stacking energy: -51.505 Base-Backbone interact. energy: -0.122 local terms energy: -65.717875 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -277.248440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.248440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.248440 (E_RNA) where: Base-Base interactions energy: -172.293 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.127 local terms energy: -104.828101 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -249.777558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.777558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.777558 (E_RNA) where: Base-Base interactions energy: -141.064 where: short stacking energy: -108.174 Base-Backbone interact. energy: -0.013 local terms energy: -108.700749 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -255.789161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.789161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.789161 (E_RNA) where: Base-Base interactions energy: -153.709 where: short stacking energy: -90.284 Base-Backbone interact. energy: -0.329 local terms energy: -101.750650 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -24.918 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -218.741993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.741993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.741993 (E_RNA) where: Base-Base interactions energy: -121.609 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.071 local terms energy: -97.062579 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -220.544714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.544714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.544714 (E_RNA) where: Base-Base interactions energy: -116.434 where: short stacking energy: -84.948 Base-Backbone interact. energy: 1.860 local terms energy: -105.970620 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -21.523 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -187.563115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.563115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.563115 (E_RNA) where: Base-Base interactions energy: -109.650 where: short stacking energy: -70.679 Base-Backbone interact. energy: 2.869 local terms energy: -80.781772 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -17.052 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: 403 Temperature: 1.200000 Total energy: -145.780628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.780628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.780628 (E_RNA) where: Base-Base interactions energy: -61.394 where: short stacking energy: -61.394 Base-Backbone interact. energy: -0.103 local terms energy: -84.284240 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -133.223185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.223185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.223185 (E_RNA) where: Base-Base interactions energy: -63.843 where: short stacking energy: -60.340 Base-Backbone interact. energy: -0.154 local terms energy: -69.226223 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -9.494 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: 403 Temperature: 1.300000 Total energy: -160.860197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.860197 (E_RNA) where: Base-Base interactions energy: -82.398 where: short stacking energy: -56.500 Base-Backbone interact. energy: -0.372 local terms energy: -78.090081 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -123.836632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.836632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.836632 (E_RNA) where: Base-Base interactions energy: -53.934 where: short stacking energy: -50.317 Base-Backbone interact. energy: -0.172 local terms energy: -69.731414 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -247.159559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.159559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.159559 (E_RNA) where: Base-Base interactions energy: -144.467 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.061 local terms energy: -102.631840 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -22.502 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -298.438795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.438795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.438795 (E_RNA) where: Base-Base interactions energy: -179.600 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.008 local terms energy: -118.830905 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -235.307085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.307085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.307085 (E_RNA) where: Base-Base interactions energy: -137.551 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.163 local terms energy: -97.593565 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -22.996 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: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -243.571928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.571928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.571928 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.674 local terms energy: -84.195827 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -0.679 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -215.388332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.388332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.388332 (E_RNA) where: Base-Base interactions energy: -118.196 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.043 local terms energy: -97.149347 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -195.438349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.438349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.438349 (E_RNA) where: Base-Base interactions energy: -97.169 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.314 local terms energy: -97.956169 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -129.193591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.193591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.193591 (E_RNA) where: Base-Base interactions energy: -53.154 where: short stacking energy: -51.619 Base-Backbone interact. energy: -0.192 local terms energy: -75.847560 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -127.829321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.829321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.829321 (E_RNA) where: Base-Base interactions energy: -54.834 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.255 local terms energy: -72.740203 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -113.345140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.345140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.345140 (E_RNA) where: Base-Base interactions energy: -58.381 where: short stacking energy: -49.353 Base-Backbone interact. energy: 2.143 local terms energy: -57.107356 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -0.992 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -153.361095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.361095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.361095 (E_RNA) where: Base-Base interactions energy: -78.557 where: short stacking energy: -56.775 Base-Backbone interact. energy: -0.587 local terms energy: -74.217887 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -12.519 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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -266.524003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.524003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.524003 (E_RNA) where: Base-Base interactions energy: -164.509 where: short stacking energy: -118.245 Base-Backbone interact. energy: -0.110 local terms energy: -101.904277 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -270.064132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.064132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.064132 (E_RNA) where: Base-Base interactions energy: -162.229 where: short stacking energy: -98.158 Base-Backbone interact. energy: -0.006 local terms energy: -107.829533 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -17.177 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: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -229.273284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.273284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.273284 (E_RNA) where: Base-Base interactions energy: -124.567 where: short stacking energy: -95.681 Base-Backbone interact. energy: -0.130 local terms energy: -104.575838 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -24.570 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -237.733566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.733566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.733566 (E_RNA) where: Base-Base interactions energy: -139.979 where: short stacking energy: -91.608 Base-Backbone interact. energy: -0.391 local terms energy: -97.363749 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -199.073951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.073951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.073951 (E_RNA) where: Base-Base interactions energy: -116.820 where: short stacking energy: -82.227 Base-Backbone interact. energy: -0.135 local terms energy: -82.118786 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -188.438775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.438775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.438775 (E_RNA) where: Base-Base interactions energy: -105.978 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.098 local terms energy: -82.363109 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -144.404176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.404176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.404176 (E_RNA) where: Base-Base interactions energy: -59.137 where: short stacking energy: -59.137 Base-Backbone interact. energy: 1.502 local terms energy: -86.769397 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -10.998 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -118.006813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.006813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.006813 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.093 local terms energy: -58.924080 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -122.808040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.808040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.808040 (E_RNA) where: Base-Base interactions energy: -41.798 where: short stacking energy: -41.645 Base-Backbone interact. energy: -0.303 local terms energy: -80.706680 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.777 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: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -112.444954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.444954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.444954 (E_RNA) where: Base-Base interactions energy: -45.018 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.206 local terms energy: -67.220591 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -259.828396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.828396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.828396 (E_RNA) where: Base-Base interactions energy: -151.846 where: short stacking energy: -112.453 Base-Backbone interact. energy: 0.078 local terms energy: -108.060041 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -288.756414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.756414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.756414 (E_RNA) where: Base-Base interactions energy: -177.387 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.004 local terms energy: -111.365099 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -252.720391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.720391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.720391 (E_RNA) where: Base-Base interactions energy: -151.367 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.122 local terms energy: -101.231213 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -201.770017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.770017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.770017 (E_RNA) where: Base-Base interactions energy: -111.846 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.724 local terms energy: -89.200594 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -214.575654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.575654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.575654 (E_RNA) where: Base-Base interactions energy: -117.786 where: short stacking energy: -89.726 Base-Backbone interact. energy: -0.094 local terms energy: -96.696084 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -19.817 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -178.858220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.858220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.858220 (E_RNA) where: Base-Base interactions energy: -103.634 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.326 local terms energy: -74.897739 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -141.215418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.215418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.215418 (E_RNA) where: Base-Base interactions energy: -56.084 where: short stacking energy: -52.374 Base-Backbone interact. energy: -0.221 local terms energy: -84.910398 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -134.210487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.210487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.210487 (E_RNA) where: Base-Base interactions energy: -65.533 where: short stacking energy: -40.937 Base-Backbone interact. energy: 2.422 local terms energy: -71.098838 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: 2.368 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -127.088859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.088859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.088859 (E_RNA) where: Base-Base interactions energy: -66.815 where: short stacking energy: -39.477 Base-Backbone interact. energy: -0.663 local terms energy: -59.610797 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -8.216 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -110.286335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.286335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.286335 (E_RNA) where: Base-Base interactions energy: -49.834 where: short stacking energy: -33.909 Base-Backbone interact. energy: -0.977 local terms energy: -59.474778 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -263.610388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.610388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.610388 (E_RNA) where: Base-Base interactions energy: -148.545 where: short stacking energy: -103.542 Base-Backbone interact. energy: -0.439 local terms energy: -114.626761 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -26.046 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -286.681252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.681252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.681252 (E_RNA) where: Base-Base interactions energy: -180.446 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.023 local terms energy: -106.212464 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -283.990001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.990001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.990001 (E_RNA) where: Base-Base interactions energy: -177.742 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.080 local terms energy: -106.168242 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -221.429988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.429988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.429988 (E_RNA) where: Base-Base interactions energy: -131.904 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.185 local terms energy: -89.340565 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -19.801 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -183.615444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.615444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.615444 (E_RNA) where: Base-Base interactions energy: -99.677 where: short stacking energy: -68.316 Base-Backbone interact. energy: -1.613 local terms energy: -82.324903 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -177.094569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.094569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.094569 (E_RNA) where: Base-Base interactions energy: -89.521 where: short stacking energy: -66.107 Base-Backbone interact. energy: -0.868 local terms energy: -86.706141 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -14.095 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: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -138.022440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.022440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.022440 (E_RNA) where: Base-Base interactions energy: -60.853 where: short stacking energy: -60.853 Base-Backbone interact. energy: -0.254 local terms energy: -76.915956 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -10.636 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -169.940611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.940611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.940611 (E_RNA) where: Base-Base interactions energy: -104.401 where: short stacking energy: -63.744 Base-Backbone interact. energy: -0.249 local terms energy: -65.290617 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -9.431 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: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -125.988012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.988012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.988012 (E_RNA) where: Base-Base interactions energy: -46.660 where: short stacking energy: -46.352 Base-Backbone interact. energy: -0.114 local terms energy: -79.214244 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -5.918 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -112.959600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.959600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.959600 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -51.430 Base-Backbone interact. energy: -1.150 local terms energy: -60.505157 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -277.881628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.881628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.881628 (E_RNA) where: Base-Base interactions energy: -171.851 where: short stacking energy: -104.961 Base-Backbone interact. energy: -0.098 local terms energy: -105.933184 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -26.336 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: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -244.365663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.365663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.365663 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.965 local terms energy: -96.635662 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -264.601211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.601211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.601211 (E_RNA) where: Base-Base interactions energy: -149.788 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.055 local terms energy: -114.759108 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -29.880 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: 408 Temperature: 1.050000 Total energy: -208.274833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.274833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.274833 (E_RNA) where: Base-Base interactions energy: -112.986 where: short stacking energy: -84.398 Base-Backbone interact. energy: -0.067 local terms energy: -95.220917 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -18.596 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -210.671029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.671029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.671029 (E_RNA) where: Base-Base interactions energy: -121.619 where: short stacking energy: -90.665 Base-Backbone interact. energy: -1.840 local terms energy: -87.211264 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -140.826869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.826869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.826869 (E_RNA) where: Base-Base interactions energy: -62.772 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.265 local terms energy: -77.790366 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -8.198 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -196.670252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.670252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.670252 (E_RNA) where: Base-Base interactions energy: -109.768 where: short stacking energy: -64.058 Base-Backbone interact. energy: -0.446 local terms energy: -86.456080 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -141.918099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.918099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.918099 (E_RNA) where: Base-Base interactions energy: -68.960 where: short stacking energy: -67.865 Base-Backbone interact. energy: -0.087 local terms energy: -72.871780 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -131.378754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.378754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.378754 (E_RNA) where: Base-Base interactions energy: -63.798 where: short stacking energy: -63.798 Base-Backbone interact. energy: 1.633 local terms energy: -69.213656 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -116.120657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.120657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.120657 (E_RNA) where: Base-Base interactions energy: -47.648 where: short stacking energy: -45.352 Base-Backbone interact. energy: -0.257 local terms energy: -68.215801 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -5.979 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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -298.935499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.935499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.935499 (E_RNA) where: Base-Base interactions energy: -191.502 where: short stacking energy: -112.083 Base-Backbone interact. energy: 0.059 local terms energy: -107.493094 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -29.850 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -258.369062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.369062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.369062 (E_RNA) where: Base-Base interactions energy: -159.630 where: short stacking energy: -110.403 Base-Backbone interact. energy: -1.289 local terms energy: -97.450096 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -29.830 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: 409 Temperature: 1.000000 Total energy: -224.227350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.227350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.227350 (E_RNA) where: Base-Base interactions energy: -134.167 where: short stacking energy: -96.098 Base-Backbone interact. energy: -0.533 local terms energy: -89.527449 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -217.847689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.847689 (E_RNA) where: Base-Base interactions energy: -126.801 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.102 local terms energy: -90.944984 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -207.558717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.558717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.558717 (E_RNA) where: Base-Base interactions energy: -116.681 where: short stacking energy: -86.264 Base-Backbone interact. energy: 0.718 local terms energy: -91.595731 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -212.578689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.578689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.578689 (E_RNA) where: Base-Base interactions energy: -120.500 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.107 local terms energy: -91.971498 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -133.255851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.255851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.255851 (E_RNA) where: Base-Base interactions energy: -57.938 where: short stacking energy: -57.938 Base-Backbone interact. energy: -0.690 local terms energy: -74.627865 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -8.661 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -124.454224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.454224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.454224 (E_RNA) where: Base-Base interactions energy: -55.088 where: short stacking energy: -47.268 Base-Backbone interact. energy: 0.198 local terms energy: -69.563953 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -4.406 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: 409 Temperature: 1.300000 Total energy: -112.285484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.285484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.285484 (E_RNA) where: Base-Base interactions energy: -45.694 where: short stacking energy: -45.694 Base-Backbone interact. energy: -0.443 local terms energy: -66.148343 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -112.158363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.158363 (E_RNA) where: Base-Base interactions energy: -41.573 where: short stacking energy: -41.573 Base-Backbone interact. energy: -0.130 local terms energy: -70.455417 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -286.746508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.746508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.746508 (E_RNA) where: Base-Base interactions energy: -171.827 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.055 local terms energy: -114.864494 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -278.953631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.953631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.953631 (E_RNA) where: Base-Base interactions energy: -169.554 where: short stacking energy: -108.681 Base-Backbone interact. energy: -1.019 local terms energy: -108.380506 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -248.546787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.546787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.546787 (E_RNA) where: Base-Base interactions energy: -153.324 where: short stacking energy: -91.714 Base-Backbone interact. energy: -1.059 local terms energy: -94.163262 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -237.213161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.213161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.213161 (E_RNA) where: Base-Base interactions energy: -145.267 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.450 local terms energy: -91.496752 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -22.893 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -224.249273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.249273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.249273 (E_RNA) where: Base-Base interactions energy: -137.355 where: short stacking energy: -95.456 Base-Backbone interact. energy: -0.032 local terms energy: -86.862518 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -21.244 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -179.659568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.659568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.659568 (E_RNA) where: Base-Base interactions energy: -99.328 where: short stacking energy: -68.714 Base-Backbone interact. energy: -1.653 local terms energy: -78.678350 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -172.488751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.488751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.488751 (E_RNA) where: Base-Base interactions energy: -88.446 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.065 local terms energy: -83.977361 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -117.972326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.972326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.972326 (E_RNA) where: Base-Base interactions energy: -46.620 where: short stacking energy: -36.785 Base-Backbone interact. energy: -0.189 local terms energy: -71.162670 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -134.266921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.266921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.266921 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.537 local terms energy: -72.475283 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -115.904537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.904537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.904537 (E_RNA) where: Base-Base interactions energy: -61.292 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.354 local terms energy: -54.258322 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.335 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: 411 Temperature: 0.900000 Total energy: -281.878752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.878752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.878752 (E_RNA) where: Base-Base interactions energy: -175.864 where: short stacking energy: -118.215 Base-Backbone interact. energy: -0.234 local terms energy: -105.780028 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -27.422 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: 411 Temperature: 0.950000 Total energy: -256.147253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.147253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.147253 (E_RNA) where: Base-Base interactions energy: -160.830 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.611 local terms energy: -94.706034 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -15.099 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -272.246518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.246518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.246518 (E_RNA) where: Base-Base interactions energy: -176.760 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.360 local terms energy: -95.126744 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -224.616476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.616476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.616476 (E_RNA) where: Base-Base interactions energy: -134.407 where: short stacking energy: -89.993 Base-Backbone interact. energy: 0.148 local terms energy: -90.357275 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -204.066646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.066646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.066646 (E_RNA) where: Base-Base interactions energy: -110.369 where: short stacking energy: -83.554 Base-Backbone interact. energy: -0.763 local terms energy: -92.934405 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -189.549429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.549429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.549429 (E_RNA) where: Base-Base interactions energy: -107.408 where: short stacking energy: -78.297 Base-Backbone interact. energy: -0.116 local terms energy: -82.026045 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -15.427 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -155.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.445087 (E_RNA) where: Base-Base interactions energy: -82.352 where: short stacking energy: -68.375 Base-Backbone interact. energy: -0.475 local terms energy: -72.618517 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -10.180 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: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -124.400391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.400391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.400391 (E_RNA) where: Base-Base interactions energy: -52.602 where: short stacking energy: -50.876 Base-Backbone interact. energy: -1.258 local terms energy: -70.541003 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -126.005229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.005229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.005229 (E_RNA) where: Base-Base interactions energy: -60.445 where: short stacking energy: -41.971 Base-Backbone interact. energy: 0.211 local terms energy: -65.771544 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -106.191846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.191846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.191846 (E_RNA) where: Base-Base interactions energy: -47.218 where: short stacking energy: -47.218 Base-Backbone interact. energy: -0.027 local terms energy: -58.946636 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -285.407753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.407753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.407753 (E_RNA) where: Base-Base interactions energy: -178.193 where: short stacking energy: -112.891 Base-Backbone interact. energy: -0.118 local terms energy: -107.096903 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -29.166 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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -240.821846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.821846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.821846 (E_RNA) where: Base-Base interactions energy: -137.965 where: short stacking energy: -98.696 Base-Backbone interact. energy: 1.351 local terms energy: -104.207879 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -19.242 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -267.909711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.909711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.909711 (E_RNA) where: Base-Base interactions energy: -166.010 where: short stacking energy: -105.706 Base-Backbone interact. energy: -0.048 local terms energy: -101.851678 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -219.240324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.240324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.240324 (E_RNA) where: Base-Base interactions energy: -127.432 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.105 local terms energy: -91.703618 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -217.057970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.057970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.057970 (E_RNA) where: Base-Base interactions energy: -120.362 where: short stacking energy: -85.585 Base-Backbone interact. energy: -0.034 local terms energy: -96.662026 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -20.961 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -174.970592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.970592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.970592 (E_RNA) where: Base-Base interactions energy: -105.507 where: short stacking energy: -63.307 Base-Backbone interact. energy: -0.212 local terms energy: -69.251227 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -6.209 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -142.374218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.374218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.374218 (E_RNA) where: Base-Base interactions energy: -67.935 where: short stacking energy: -63.372 Base-Backbone interact. energy: -0.236 local terms energy: -74.203062 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -127.281675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.281675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.281675 (E_RNA) where: Base-Base interactions energy: -60.258 where: short stacking energy: -59.688 Base-Backbone interact. energy: -0.749 local terms energy: -66.275350 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -117.611384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.611384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.611384 (E_RNA) where: Base-Base interactions energy: -52.444 where: short stacking energy: -44.639 Base-Backbone interact. energy: -0.362 local terms energy: -64.805925 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -114.012909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.012909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.012909 (E_RNA) where: Base-Base interactions energy: -38.597 where: short stacking energy: -37.426 Base-Backbone interact. energy: -0.129 local terms energy: -75.286249 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -279.150571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.150571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.150571 (E_RNA) where: Base-Base interactions energy: -182.256 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.781 local terms energy: -96.113464 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -272.053964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.053964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.053964 (E_RNA) where: Base-Base interactions energy: -162.126 where: short stacking energy: -104.450 Base-Backbone interact. energy: -0.063 local terms energy: -109.865222 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -27.498 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -247.699177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.699177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.699177 (E_RNA) where: Base-Base interactions energy: -144.973 where: short stacking energy: -104.912 Base-Backbone interact. energy: -0.095 local terms energy: -102.631374 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -222.724456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.724456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.724456 (E_RNA) where: Base-Base interactions energy: -126.799 where: short stacking energy: -97.198 Base-Backbone interact. energy: -1.365 local terms energy: -94.560840 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -19.799 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -202.079685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.079685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.079685 (E_RNA) where: Base-Base interactions energy: -110.974 where: short stacking energy: -80.673 Base-Backbone interact. energy: -0.166 local terms energy: -90.939783 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -190.223775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.223775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.223775 (E_RNA) where: Base-Base interactions energy: -107.645 where: short stacking energy: -70.621 Base-Backbone interact. energy: -0.549 local terms energy: -82.029629 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -10.974 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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -141.654674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.654674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.654674 (E_RNA) where: Base-Base interactions energy: -68.044 where: short stacking energy: -57.420 Base-Backbone interact. energy: 0.523 local terms energy: -74.134647 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -121.408164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.408164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.408164 (E_RNA) where: Base-Base interactions energy: -51.749 where: short stacking energy: -50.651 Base-Backbone interact. energy: -0.429 local terms energy: -69.229553 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -120.635348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.635348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.635348 (E_RNA) where: Base-Base interactions energy: -56.722 where: short stacking energy: -50.629 Base-Backbone interact. energy: -0.284 local terms energy: -63.629454 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -3.301 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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -146.827980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.827980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.827980 (E_RNA) where: Base-Base interactions energy: -68.099 where: short stacking energy: -66.233 Base-Backbone interact. energy: 0.123 local terms energy: -78.851439 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -296.138695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.138695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.138695 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -113.075 Base-Backbone interact. energy: -0.589 local terms energy: -115.176685 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -281.421812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.421812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.421812 (E_RNA) where: Base-Base interactions energy: -170.812 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.017 local terms energy: -110.592487 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -226.615482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.615482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.615482 (E_RNA) where: Base-Base interactions energy: -136.857 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.459 local terms energy: -89.299651 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -19.821 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -226.404474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.404474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.404474 (E_RNA) where: Base-Base interactions energy: -130.903 where: short stacking energy: -86.394 Base-Backbone interact. energy: 0.448 local terms energy: -95.948687 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -223.502138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.502138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.502138 (E_RNA) where: Base-Base interactions energy: -133.677 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.260 local terms energy: -89.564794 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -192.574291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.574291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.574291 (E_RNA) where: Base-Base interactions energy: -109.911 where: short stacking energy: -73.308 Base-Backbone interact. energy: -0.045 local terms energy: -82.617633 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -138.483162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.483162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.483162 (E_RNA) where: Base-Base interactions energy: -67.203 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.660 local terms energy: -70.620201 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -132.903907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.903907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.903907 (E_RNA) where: Base-Base interactions energy: -63.380 where: short stacking energy: -58.602 Base-Backbone interact. energy: 4.863 local terms energy: -74.386626 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -4.090 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -110.320828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.320828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.320828 (E_RNA) where: Base-Base interactions energy: -39.059 where: short stacking energy: -37.698 Base-Backbone interact. energy: 1.747 local terms energy: -73.008868 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -2.987 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -103.850881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.850881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.850881 (E_RNA) where: Base-Base interactions energy: -45.842 where: short stacking energy: -45.842 Base-Backbone interact. energy: -0.109 local terms energy: -57.900005 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -308.580991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.580991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.580991 (E_RNA) where: Base-Base interactions energy: -193.675 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.000 local terms energy: -114.905257 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -291.760161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.760161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.760161 (E_RNA) where: Base-Base interactions energy: -183.249 where: short stacking energy: -112.058 Base-Backbone interact. energy: -0.150 local terms energy: -108.360939 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -29.223 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -223.914939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.914939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.914939 (E_RNA) where: Base-Base interactions energy: -123.315 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.301 local terms energy: -100.298735 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -221.799629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.799629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.799629 (E_RNA) where: Base-Base interactions energy: -125.678 where: short stacking energy: -88.912 Base-Backbone interact. energy: -0.078 local terms energy: -96.044236 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -16.296 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -208.454316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.454316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.454316 (E_RNA) where: Base-Base interactions energy: -118.321 where: short stacking energy: -81.164 Base-Backbone interact. energy: -0.144 local terms energy: -89.989480 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -183.757928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.757928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.757928 (E_RNA) where: Base-Base interactions energy: -103.705 where: short stacking energy: -61.730 Base-Backbone interact. energy: -0.134 local terms energy: -79.919200 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -9.809 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -140.590066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.590066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.590066 (E_RNA) where: Base-Base interactions energy: -71.394 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.262 local terms energy: -68.934354 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -6.995 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -142.704339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.704339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.704339 (E_RNA) where: Base-Base interactions energy: -62.189 where: short stacking energy: -61.249 Base-Backbone interact. energy: -0.184 local terms energy: -80.331853 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -11.389 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -123.373718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.373718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.373718 (E_RNA) where: Base-Base interactions energy: -60.738 where: short stacking energy: -45.263 Base-Backbone interact. energy: -0.049 local terms energy: -62.586450 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -6.137 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: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -116.392158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.392158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.392158 (E_RNA) where: Base-Base interactions energy: -48.378 where: short stacking energy: -45.527 Base-Backbone interact. energy: -0.103 local terms energy: -67.911256 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -0.833 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: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -302.072592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.072592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.072592 (E_RNA) where: Base-Base interactions energy: -191.645 where: short stacking energy: -120.949 Base-Backbone interact. energy: -0.603 local terms energy: -109.824222 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -290.862506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.862506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.862506 (E_RNA) where: Base-Base interactions energy: -183.788 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.100 local terms energy: -106.974462 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -233.080713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.080713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.080713 (E_RNA) where: Base-Base interactions energy: -134.975 where: short stacking energy: -107.371 Base-Backbone interact. energy: -0.195 local terms energy: -97.910327 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -25.106 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: 416 Temperature: 1.050000 Total energy: -215.004583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.004583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.004583 (E_RNA) where: Base-Base interactions energy: -120.042 where: short stacking energy: -86.924 Base-Backbone interact. energy: -1.159 local terms energy: -93.804182 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -210.901853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.901853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.901853 (E_RNA) where: Base-Base interactions energy: -122.652 where: short stacking energy: -89.999 Base-Backbone interact. energy: -0.012 local terms energy: -88.238202 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -206.187763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.187763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.187763 (E_RNA) where: Base-Base interactions energy: -110.964 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.737 local terms energy: -94.486668 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -134.249655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.249655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.249655 (E_RNA) where: Base-Base interactions energy: -54.178 where: short stacking energy: -53.836 Base-Backbone interact. energy: -0.247 local terms energy: -79.825499 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -123.015060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.015060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.015060 (E_RNA) where: Base-Base interactions energy: -42.329 where: short stacking energy: -42.329 Base-Backbone interact. energy: -0.477 local terms energy: -80.208890 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -119.920967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.920967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.920967 (E_RNA) where: Base-Base interactions energy: -56.635 where: short stacking energy: -56.635 Base-Backbone interact. energy: -0.119 local terms energy: -63.166565 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -108.811434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.811434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.811434 (E_RNA) where: Base-Base interactions energy: -55.309 where: short stacking energy: -41.254 Base-Backbone interact. energy: -0.405 local terms energy: -53.098041 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -298.893218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.893218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.893218 (E_RNA) where: Base-Base interactions energy: -191.832 where: short stacking energy: -120.082 Base-Backbone interact. energy: -0.114 local terms energy: -106.947079 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -32.560 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -281.228332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.228332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.228332 (E_RNA) where: Base-Base interactions energy: -178.651 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.012 local terms energy: -102.565382 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -31.236 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -235.074452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.074452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.074452 (E_RNA) where: Base-Base interactions energy: -139.654 where: short stacking energy: -100.240 Base-Backbone interact. energy: -0.143 local terms energy: -95.277117 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -15.548 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: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -205.748750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.748750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.748750 (E_RNA) where: Base-Base interactions energy: -116.471 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.530 local terms energy: -88.746792 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -211.204334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.204334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204334 (E_RNA) where: Base-Base interactions energy: -119.441 where: short stacking energy: -80.579 Base-Backbone interact. energy: -1.183 local terms energy: -90.580828 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -188.987885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.987885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.987885 (E_RNA) where: Base-Base interactions energy: -109.229 where: short stacking energy: -75.193 Base-Backbone interact. energy: -0.172 local terms energy: -79.586795 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -12.988 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -130.750618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.750618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.750618 (E_RNA) where: Base-Base interactions energy: -61.105 where: short stacking energy: -51.395 Base-Backbone interact. energy: 0.538 local terms energy: -70.183778 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -128.442487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.442487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.442487 (E_RNA) where: Base-Base interactions energy: -53.130 where: short stacking energy: -48.545 Base-Backbone interact. energy: -0.018 local terms energy: -75.295171 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -146.690817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.690817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.690817 (E_RNA) where: Base-Base interactions energy: -65.422 where: short stacking energy: -51.300 Base-Backbone interact. energy: -0.585 local terms energy: -80.683457 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -108.680595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.680595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.680595 (E_RNA) where: Base-Base interactions energy: -53.109 where: short stacking energy: -41.464 Base-Backbone interact. energy: 2.520 local terms energy: -58.091467 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -291.350884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.350884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.350884 (E_RNA) where: Base-Base interactions energy: -188.803 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.481 local terms energy: -102.066635 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -276.175085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.175085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.175085 (E_RNA) where: Base-Base interactions energy: -165.822 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.049 local terms energy: -110.304038 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -233.116927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.116927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.116927 (E_RNA) where: Base-Base interactions energy: -134.942 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.062 local terms energy: -98.113324 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -23.458 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -228.976008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.976008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.976008 (E_RNA) where: Base-Base interactions energy: -140.743 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.011 local terms energy: -88.221191 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -196.038663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.038663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.038663 (E_RNA) where: Base-Base interactions energy: -127.092 where: short stacking energy: -62.368 Base-Backbone interact. energy: -0.964 local terms energy: -67.982457 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -9.274 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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -203.313952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.313952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.313952 (E_RNA) where: Base-Base interactions energy: -112.120 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.612 local terms energy: -90.581669 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -153.090622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.090622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.090622 (E_RNA) where: Base-Base interactions energy: -76.102 where: short stacking energy: -57.262 Base-Backbone interact. energy: -0.120 local terms energy: -76.868449 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -136.316534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.316534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.316534 (E_RNA) where: Base-Base interactions energy: -62.609 where: short stacking energy: -60.830 Base-Backbone interact. energy: -0.257 local terms energy: -73.450379 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -9.234 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -130.029346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029346 (E_RNA) where: Base-Base interactions energy: -61.485 where: short stacking energy: -60.549 Base-Backbone interact. energy: -0.104 local terms energy: -68.440407 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -130.706646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.706646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.706646 (E_RNA) where: Base-Base interactions energy: -55.654 where: short stacking energy: -45.178 Base-Backbone interact. energy: -0.182 local terms energy: -74.870935 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -7.046 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -299.086786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.086786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.086786 (E_RNA) where: Base-Base interactions energy: -188.544 where: short stacking energy: -118.258 Base-Backbone interact. energy: -1.216 local terms energy: -109.326639 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -273.123233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.123233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.123233 (E_RNA) where: Base-Base interactions energy: -166.650 where: short stacking energy: -110.432 Base-Backbone interact. energy: -0.314 local terms energy: -106.159691 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -25.130 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: 419 Temperature: 1.000000 Total energy: -233.986349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.986349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.986349 (E_RNA) where: Base-Base interactions energy: -140.894 where: short stacking energy: -95.275 Base-Backbone interact. energy: -0.684 local terms energy: -92.408092 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -218.660187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.660187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.660187 (E_RNA) where: Base-Base interactions energy: -125.608 where: short stacking energy: -85.380 Base-Backbone interact. energy: -0.062 local terms energy: -92.990283 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -18.465 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -206.407218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.407218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.407218 (E_RNA) where: Base-Base interactions energy: -122.295 where: short stacking energy: -82.606 Base-Backbone interact. energy: -0.033 local terms energy: -84.078730 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -212.757241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.757241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.757241 (E_RNA) where: Base-Base interactions energy: -122.601 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.098 local terms energy: -90.058640 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -17.049 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -153.813932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.813932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.813932 (E_RNA) where: Base-Base interactions energy: -69.112 where: short stacking energy: -48.999 Base-Backbone interact. energy: -0.285 local terms energy: -84.416183 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -16.009 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -123.463918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.463918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.463918 (E_RNA) where: Base-Base interactions energy: -59.604 where: short stacking energy: -59.026 Base-Backbone interact. energy: -0.049 local terms energy: -63.811470 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -9.451 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: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -128.491344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.491344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.491344 (E_RNA) where: Base-Base interactions energy: -64.336 where: short stacking energy: -64.270 Base-Backbone interact. energy: 0.257 local terms energy: -64.412142 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -9.517 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -154.655802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.655802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.655802 (E_RNA) where: Base-Base interactions energy: -81.740 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.569 local terms energy: -72.346726 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -302.554228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.554228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.554228 (E_RNA) where: Base-Base interactions energy: -198.387 where: short stacking energy: -122.866 Base-Backbone interact. energy: 0.904 local terms energy: -105.071510 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -259.563909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.563909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.563909 (E_RNA) where: Base-Base interactions energy: -153.497 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.101 local terms energy: -105.965687 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -229.178814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.178814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.178814 (E_RNA) where: Base-Base interactions energy: -134.591 where: short stacking energy: -104.000 Base-Backbone interact. energy: -0.112 local terms energy: -94.476103 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -229.973715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.973715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.973715 (E_RNA) where: Base-Base interactions energy: -133.285 where: short stacking energy: -91.171 Base-Backbone interact. energy: -1.447 local terms energy: -95.241704 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -201.980228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.980228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.980228 (E_RNA) where: Base-Base interactions energy: -110.657 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.058 local terms energy: -91.266011 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -178.915761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.915761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.915761 (E_RNA) where: Base-Base interactions energy: -93.197 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.312 local terms energy: -85.406497 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -135.783069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.783069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.783069 (E_RNA) where: Base-Base interactions energy: -61.239 where: short stacking energy: -62.209 Base-Backbone interact. energy: -0.101 local terms energy: -74.443366 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -3.387 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -126.891871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.891871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.891871 (E_RNA) where: Base-Base interactions energy: -58.515 where: short stacking energy: -57.590 Base-Backbone interact. energy: 0.261 local terms energy: -68.637700 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -153.048661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.048661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.048661 (E_RNA) where: Base-Base interactions energy: -80.051 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.828 local terms energy: -72.169340 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -122.090435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.090435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.090435 (E_RNA) where: Base-Base interactions energy: -46.781 where: short stacking energy: -44.962 Base-Backbone interact. energy: -1.585 local terms energy: -73.724672 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -290.179440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.179440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.179440 (E_RNA) where: Base-Base interactions energy: -176.060 where: short stacking energy: -108.078 Base-Backbone interact. energy: -1.219 local terms energy: -112.900321 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -282.073876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.073876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.073876 (E_RNA) where: Base-Base interactions energy: -183.410 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.630 local terms energy: -98.033777 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -233.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.115146 (E_RNA) where: Base-Base interactions energy: -135.761 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.074 local terms energy: -97.280171 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -219.034460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.034460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.034460 (E_RNA) where: Base-Base interactions energy: -128.357 where: short stacking energy: -82.516 Base-Backbone interact. energy: -0.305 local terms energy: -90.372845 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -17.405 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -192.322505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.322505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.322505 (E_RNA) where: Base-Base interactions energy: -101.021 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.271 local terms energy: -91.031340 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -15.155 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -185.814802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.814802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.814802 (E_RNA) where: Base-Base interactions energy: -109.379 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.591 local terms energy: -75.844831 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -139.407054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.407054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.407054 (E_RNA) where: Base-Base interactions energy: -78.114 where: short stacking energy: -56.367 Base-Backbone interact. energy: -0.136 local terms energy: -61.156737 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -138.266094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.266094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.266094 (E_RNA) where: Base-Base interactions energy: -53.877 where: short stacking energy: -53.877 Base-Backbone interact. energy: -0.633 local terms energy: -83.757073 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -116.986594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.986594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.986594 (E_RNA) where: Base-Base interactions energy: -48.209 where: short stacking energy: -48.209 Base-Backbone interact. energy: -0.311 local terms energy: -68.466732 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -5.008 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -118.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.552143 (E_RNA) where: Base-Base interactions energy: -52.268 where: short stacking energy: -52.050 Base-Backbone interact. energy: -1.957 local terms energy: -64.327392 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -291.095469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.095469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.095469 (E_RNA) where: Base-Base interactions energy: -180.862 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.394 local terms energy: -109.838977 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -31.662 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: 422 Temperature: 0.950000 Total energy: -273.951034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.951034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.951034 (E_RNA) where: Base-Base interactions energy: -167.059 where: short stacking energy: -106.143 Base-Backbone interact. energy: -0.576 local terms energy: -106.316198 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -221.472802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.472802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.472802 (E_RNA) where: Base-Base interactions energy: -121.283 where: short stacking energy: -91.859 Base-Backbone interact. energy: -1.593 local terms energy: -98.596474 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -230.873825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.873825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.873825 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.097 local terms energy: -97.419884 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -220.739590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.739590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.739590 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -96.876 Base-Backbone interact. energy: -0.047 local terms energy: -91.484133 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -22.950 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -167.057985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.057985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.057985 (E_RNA) where: Base-Base interactions energy: -100.879 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.134 local terms energy: -66.044828 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -157.852905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.852905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.852905 (E_RNA) where: Base-Base interactions energy: -71.634 where: short stacking energy: -69.086 Base-Backbone interact. energy: 0.464 local terms energy: -86.682554 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -13.859 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -139.260464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.260464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.260464 (E_RNA) where: Base-Base interactions energy: -64.028 where: short stacking energy: -61.155 Base-Backbone interact. energy: -0.849 local terms energy: -74.384179 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -117.379050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.379050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.379050 (E_RNA) where: Base-Base interactions energy: -54.066 where: short stacking energy: -52.650 Base-Backbone interact. energy: -0.172 local terms energy: -63.141024 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -123.891619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.891619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.891619 (E_RNA) where: Base-Base interactions energy: -56.982 where: short stacking energy: -56.021 Base-Backbone interact. energy: 0.161 local terms energy: -67.070498 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -280.737067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.737067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.737067 (E_RNA) where: Base-Base interactions energy: -170.777 where: short stacking energy: -106.921 Base-Backbone interact. energy: 0.023 local terms energy: -109.982391 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -32.217 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: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -292.173676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.173676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.173676 (E_RNA) where: Base-Base interactions energy: -185.549 where: short stacking energy: -115.170 Base-Backbone interact. energy: -0.194 local terms energy: -106.431430 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -28.819 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -228.217010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.217010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.217010 (E_RNA) where: Base-Base interactions energy: -125.059 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.421 local terms energy: -102.736325 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -229.753011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.753011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.753011 (E_RNA) where: Base-Base interactions energy: -142.159 where: short stacking energy: -87.762 Base-Backbone interact. energy: 1.096 local terms energy: -88.690047 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -16.028 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: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -206.144600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.144600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.144600 (E_RNA) where: Base-Base interactions energy: -119.743 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.434 local terms energy: -85.967297 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -190.572315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.572315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.572315 (E_RNA) where: Base-Base interactions energy: -108.474 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.467 local terms energy: -81.632022 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -147.020448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.020448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.020448 (E_RNA) where: Base-Base interactions energy: -76.192 where: short stacking energy: -75.028 Base-Backbone interact. energy: -0.153 local terms energy: -70.674713 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -9.726 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -132.798124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.798124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.798124 (E_RNA) where: Base-Base interactions energy: -58.654 where: short stacking energy: -55.634 Base-Backbone interact. energy: -0.517 local terms energy: -73.626895 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -7.226 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: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -120.806746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.806746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.806746 (E_RNA) where: Base-Base interactions energy: -51.256 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.703 local terms energy: -68.847853 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: 1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -126.369375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.369375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.369375 (E_RNA) where: Base-Base interactions energy: -50.562 where: short stacking energy: -47.946 Base-Backbone interact. energy: -0.593 local terms energy: -75.215073 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -296.266093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.266093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.266093 (E_RNA) where: Base-Base interactions energy: -185.511 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.050 local terms energy: -110.705417 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -285.075399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.075399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.075399 (E_RNA) where: Base-Base interactions energy: -167.145 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.585 local terms energy: -117.345419 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -29.962 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -242.869453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.869453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.869453 (E_RNA) where: Base-Base interactions energy: -147.108 where: short stacking energy: -98.150 Base-Backbone interact. energy: -0.009 local terms energy: -95.752237 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -226.130637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.130637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.130637 (E_RNA) where: Base-Base interactions energy: -133.523 where: short stacking energy: -92.599 Base-Backbone interact. energy: -0.589 local terms energy: -92.018568 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -204.595972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.595972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.595972 (E_RNA) where: Base-Base interactions energy: -116.614 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.080 local terms energy: -87.902357 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -193.580953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.580953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.580953 (E_RNA) where: Base-Base interactions energy: -111.775 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.559 local terms energy: -81.247631 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -141.793058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.793058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.793058 (E_RNA) where: Base-Base interactions energy: -65.325 where: short stacking energy: -59.587 Base-Backbone interact. energy: -0.881 local terms energy: -75.587116 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -7.872 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -135.612588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.612588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.612588 (E_RNA) where: Base-Base interactions energy: -59.262 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.281 local terms energy: -76.069732 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -14.451 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: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -144.910454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.910454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.910454 (E_RNA) where: Base-Base interactions energy: -64.031 where: short stacking energy: -62.374 Base-Backbone interact. energy: -0.046 local terms energy: -80.832987 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -12.759 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -118.244269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.244269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.244269 (E_RNA) where: Base-Base interactions energy: -48.995 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.118 local terms energy: -69.131290 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -293.318526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.318526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.318526 (E_RNA) where: Base-Base interactions energy: -187.212 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.897 local terms energy: -105.209271 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -287.521697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.521697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.521697 (E_RNA) where: Base-Base interactions energy: -176.799 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.049 local terms energy: -110.673685 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -247.372065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.372065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.372065 (E_RNA) where: Base-Base interactions energy: -152.226 where: short stacking energy: -85.917 Base-Backbone interact. energy: -1.189 local terms energy: -93.956999 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -220.788978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.788978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.788978 (E_RNA) where: Base-Base interactions energy: -131.922 where: short stacking energy: -93.298 Base-Backbone interact. energy: -0.055 local terms energy: -88.812146 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -222.905130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.905130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.905130 (E_RNA) where: Base-Base interactions energy: -126.114 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.088 local terms energy: -96.702661 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -155.940124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.940124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.940124 (E_RNA) where: Base-Base interactions energy: -78.893 where: short stacking energy: -70.617 Base-Backbone interact. energy: -0.133 local terms energy: -76.913419 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -12.768 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -172.834672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.834672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.834672 (E_RNA) where: Base-Base interactions energy: -98.693 where: short stacking energy: -73.668 Base-Backbone interact. energy: -1.422 local terms energy: -72.719620 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -125.352920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.352920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.352920 (E_RNA) where: Base-Base interactions energy: -57.499 where: short stacking energy: -56.483 Base-Backbone interact. energy: -0.490 local terms energy: -67.363618 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -4.940 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: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -127.250595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.250595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.250595 (E_RNA) where: Base-Base interactions energy: -57.591 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.110 local terms energy: -69.549527 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -8.498 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: 425 Temperature: 1.350000 Total energy: -114.373454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.373454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.373454 (E_RNA) where: Base-Base interactions energy: -45.929 where: short stacking energy: -39.156 Base-Backbone interact. energy: -0.212 local terms energy: -68.231974 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: 1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -291.208366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.208366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.208366 (E_RNA) where: Base-Base interactions energy: -183.886 where: short stacking energy: -116.151 Base-Backbone interact. energy: -0.618 local terms energy: -106.703779 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -279.955255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.955255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.955255 (E_RNA) where: Base-Base interactions energy: -178.243 where: short stacking energy: -104.651 Base-Backbone interact. energy: -2.122 local terms energy: -99.590581 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -272.069179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.069179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.069179 (E_RNA) where: Base-Base interactions energy: -169.457 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.391 local terms energy: -102.220286 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -225.599092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.599092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.599092 (E_RNA) where: Base-Base interactions energy: -126.799 where: short stacking energy: -91.139 Base-Backbone interact. energy: -0.705 local terms energy: -98.094747 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -211.251683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.251683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.251683 (E_RNA) where: Base-Base interactions energy: -122.400 where: short stacking energy: -81.049 Base-Backbone interact. energy: -0.467 local terms energy: -88.384575 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -149.089371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.089371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.089371 (E_RNA) where: Base-Base interactions energy: -65.682 where: short stacking energy: -57.832 Base-Backbone interact. energy: -0.348 local terms energy: -83.059214 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -188.273301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.273301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.273301 (E_RNA) where: Base-Base interactions energy: -108.284 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.492 local terms energy: -79.496567 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -121.781354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.781354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.781354 (E_RNA) where: Base-Base interactions energy: -48.013 where: short stacking energy: -43.067 Base-Backbone interact. energy: -1.596 local terms energy: -72.171691 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: 0.026 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -122.048004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.048004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.048004 (E_RNA) where: Base-Base interactions energy: -58.602 where: short stacking energy: -58.602 Base-Backbone interact. energy: -0.247 local terms energy: -63.199023 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -9.050 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: 426 Temperature: 1.350000 Total energy: -114.925372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.925372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.925372 (E_RNA) where: Base-Base interactions energy: -43.365 where: short stacking energy: -43.242 Base-Backbone interact. energy: 1.534 local terms energy: -73.095050 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -0.483 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -292.115092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.115092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.115092 (E_RNA) where: Base-Base interactions energy: -194.306 where: short stacking energy: -106.531 Base-Backbone interact. energy: -1.355 local terms energy: -96.453969 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -286.364700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.364700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.364700 (E_RNA) where: Base-Base interactions energy: -183.216 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.749 local terms energy: -102.399298 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -271.320614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.320614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.320614 (E_RNA) where: Base-Base interactions energy: -161.444 where: short stacking energy: -105.635 Base-Backbone interact. energy: -0.422 local terms energy: -109.454637 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -29.377 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -212.473794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.473794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.473794 (E_RNA) where: Base-Base interactions energy: -117.445 where: short stacking energy: -92.102 Base-Backbone interact. energy: -0.214 local terms energy: -94.814841 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -20.711 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -224.030117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.030117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.030117 (E_RNA) where: Base-Base interactions energy: -131.185 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.278 local terms energy: -92.567330 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -193.909124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.909124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.909124 (E_RNA) where: Base-Base interactions energy: -115.718 where: short stacking energy: -68.993 Base-Backbone interact. energy: -0.446 local terms energy: -77.745226 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -153.472967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.472967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.472967 (E_RNA) where: Base-Base interactions energy: -71.767 where: short stacking energy: -71.232 Base-Backbone interact. energy: 1.451 local terms energy: -83.157565 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -130.643210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.643210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.643210 (E_RNA) where: Base-Base interactions energy: -67.931 where: short stacking energy: -56.573 Base-Backbone interact. energy: -0.287 local terms energy: -62.424829 where: bonds (distance) C4'-P energy: -8.645 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -124.556931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.556931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.556931 (E_RNA) where: Base-Base interactions energy: -55.595 where: short stacking energy: -42.025 Base-Backbone interact. energy: -0.314 local terms energy: -68.648035 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: 3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -122.552095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.552095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.552095 (E_RNA) where: Base-Base interactions energy: -54.315 where: short stacking energy: -54.315 Base-Backbone interact. energy: -0.042 local terms energy: -68.194648 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -279.867720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.867720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.867720 (E_RNA) where: Base-Base interactions energy: -169.992 where: short stacking energy: -105.237 Base-Backbone interact. energy: -1.686 local terms energy: -108.190449 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -25.784 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -281.021174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.021174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.021174 (E_RNA) where: Base-Base interactions energy: -179.598 where: short stacking energy: -93.696 Base-Backbone interact. energy: -0.388 local terms energy: -101.035443 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -272.030943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.030943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.030943 (E_RNA) where: Base-Base interactions energy: -168.713 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.738 local terms energy: -102.580244 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -241.583816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.583816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.583816 (E_RNA) where: Base-Base interactions energy: -150.128 where: short stacking energy: -99.302 Base-Backbone interact. energy: -1.163 local terms energy: -90.292905 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -20.882 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -213.117921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.117921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.117921 (E_RNA) where: Base-Base interactions energy: -121.825 where: short stacking energy: -89.795 Base-Backbone interact. energy: 0.398 local terms energy: -91.690783 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -216.716614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.716614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.716614 (E_RNA) where: Base-Base interactions energy: -125.789 where: short stacking energy: -95.092 Base-Backbone interact. energy: -0.780 local terms energy: -90.147402 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -133.253588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.253588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.253588 (E_RNA) where: Base-Base interactions energy: -50.814 where: short stacking energy: -48.964 Base-Backbone interact. energy: -0.207 local terms energy: -82.232929 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -129.385533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.385533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.385533 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -48.569 Base-Backbone interact. energy: -0.205 local terms energy: -81.431422 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -8.845 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -118.287933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.287933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.287933 (E_RNA) where: Base-Base interactions energy: -50.313 where: short stacking energy: -47.709 Base-Backbone interact. energy: -0.114 local terms energy: -67.860641 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -120.963270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.963270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.963270 (E_RNA) where: Base-Base interactions energy: -58.089 where: short stacking energy: -42.515 Base-Backbone interact. energy: -1.914 local terms energy: -60.960383 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -3.973 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: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -287.815466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.815466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.815466 (E_RNA) where: Base-Base interactions energy: -177.214 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.932 local terms energy: -109.669287 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -286.213638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.213638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.213638 (E_RNA) where: Base-Base interactions energy: -182.095 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.516 local terms energy: -103.602836 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -265.464197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.464197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.464197 (E_RNA) where: Base-Base interactions energy: -166.865 where: short stacking energy: -96.552 Base-Backbone interact. energy: -0.239 local terms energy: -98.359775 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -22.684 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -217.621284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.621284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.621284 (E_RNA) where: Base-Base interactions energy: -124.744 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.594 local terms energy: -92.283572 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -254.258439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.258439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.258439 (E_RNA) where: Base-Base interactions energy: -154.786 where: short stacking energy: -103.254 Base-Backbone interact. energy: -1.059 local terms energy: -98.413611 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -27.242 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: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -191.101852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.101852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.101852 (E_RNA) where: Base-Base interactions energy: -107.477 where: short stacking energy: -74.611 Base-Backbone interact. energy: -0.318 local terms energy: -83.306621 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -8.322 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: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -137.717293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.717293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.717293 (E_RNA) where: Base-Base interactions energy: -69.166 where: short stacking energy: -67.585 Base-Backbone interact. energy: -0.168 local terms energy: -68.382853 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -5.413 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: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -136.365228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.365228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.365228 (E_RNA) where: Base-Base interactions energy: -63.425 where: short stacking energy: -50.345 Base-Backbone interact. energy: -0.181 local terms energy: -72.759786 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -1.624 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -125.181488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.181488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.181488 (E_RNA) where: Base-Base interactions energy: -57.127 where: short stacking energy: -52.862 Base-Backbone interact. energy: 1.444 local terms energy: -69.498698 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -112.150571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.150571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.150571 (E_RNA) where: Base-Base interactions energy: -44.098 where: short stacking energy: -44.098 Base-Backbone interact. energy: -0.153 local terms energy: -67.899721 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -292.864997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.864997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.864997 (E_RNA) where: Base-Base interactions energy: -185.533 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.312 local terms energy: -107.020346 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -24.812 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: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -271.524722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.524722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.524722 (E_RNA) where: Base-Base interactions energy: -166.347 where: short stacking energy: -108.708 Base-Backbone interact. energy: -1.721 local terms energy: -103.456852 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -258.238040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.238040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.238040 (E_RNA) where: Base-Base interactions energy: -159.602 where: short stacking energy: -94.482 Base-Backbone interact. energy: -0.766 local terms energy: -97.870124 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -19.806 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: 430 Temperature: 1.050000 Total energy: -204.730500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.730500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.730500 (E_RNA) where: Base-Base interactions energy: -116.835 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.900 local terms energy: -86.995530 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -227.924069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.924069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.924069 (E_RNA) where: Base-Base interactions energy: -127.550 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.093 local terms energy: -100.281144 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -228.177683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.177683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.177683 (E_RNA) where: Base-Base interactions energy: -137.189 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.249 local terms energy: -90.739636 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -139.690822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.690822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.690822 (E_RNA) where: Base-Base interactions energy: -60.309 where: short stacking energy: -56.006 Base-Backbone interact. energy: -0.090 local terms energy: -79.291767 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -130.668074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.668074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.668074 (E_RNA) where: Base-Base interactions energy: -58.939 where: short stacking energy: -48.363 Base-Backbone interact. energy: -0.130 local terms energy: -71.598678 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -7.879 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -122.887767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.887767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.887767 (E_RNA) where: Base-Base interactions energy: -61.443 where: short stacking energy: -46.718 Base-Backbone interact. energy: 1.416 local terms energy: -62.860548 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -110.440116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.440116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.440116 (E_RNA) where: Base-Base interactions energy: -43.519 where: short stacking energy: -37.448 Base-Backbone interact. energy: -0.685 local terms energy: -66.236273 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -296.683080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.683080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.683080 (E_RNA) where: Base-Base interactions energy: -190.772 where: short stacking energy: -117.791 Base-Backbone interact. energy: -0.024 local terms energy: -105.887352 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -14.171 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: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -257.486448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.486448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.486448 (E_RNA) where: Base-Base interactions energy: -158.009 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.139 local terms energy: -99.339144 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -266.335562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.335562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.335562 (E_RNA) where: Base-Base interactions energy: -163.706 where: short stacking energy: -103.881 Base-Backbone interact. energy: -0.010 local terms energy: -102.619723 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -28.107 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -212.967605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.967605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.967605 (E_RNA) where: Base-Base interactions energy: -112.013 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.832 local terms energy: -100.123164 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -200.513547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.513547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.513547 (E_RNA) where: Base-Base interactions energy: -115.899 where: short stacking energy: -75.965 Base-Backbone interact. energy: -1.822 local terms energy: -82.792247 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -19.127 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -144.083542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.083542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.083542 (E_RNA) where: Base-Base interactions energy: -70.382 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.551 local terms energy: -73.150898 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -7.709 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: 431 Temperature: 1.200000 Total energy: -166.017523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.017523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.017523 (E_RNA) where: Base-Base interactions energy: -91.637 where: short stacking energy: -60.693 Base-Backbone interact. energy: 0.361 local terms energy: -74.741737 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -7.725 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -139.982515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.982515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.982515 (E_RNA) where: Base-Base interactions energy: -59.930 where: short stacking energy: -55.669 Base-Backbone interact. energy: -1.979 local terms energy: -78.073260 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -119.778383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.778383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.778383 (E_RNA) where: Base-Base interactions energy: -59.021 where: short stacking energy: -54.794 Base-Backbone interact. energy: -0.564 local terms energy: -60.193723 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -111.168301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.168301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.168301 (E_RNA) where: Base-Base interactions energy: -44.378 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.967 local terms energy: -65.823077 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -305.713792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.713792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.713792 (E_RNA) where: Base-Base interactions energy: -188.734 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.065 local terms energy: -116.915062 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -289.777840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.777840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.777840 (E_RNA) where: Base-Base interactions energy: -176.543 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.124 local terms energy: -113.110487 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -286.726526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.726526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.726526 (E_RNA) where: Base-Base interactions energy: -182.457 where: short stacking energy: -113.398 Base-Backbone interact. energy: -0.560 local terms energy: -103.709345 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -202.678514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.678514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.678514 (E_RNA) where: Base-Base interactions energy: -114.886 where: short stacking energy: -82.172 Base-Backbone interact. energy: -0.810 local terms energy: -86.983434 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -20.771 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -196.639281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.639281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.639281 (E_RNA) where: Base-Base interactions energy: -110.196 where: short stacking energy: -78.046 Base-Backbone interact. energy: -0.075 local terms energy: -86.367599 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -14.536 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -130.097896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.097896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.097896 (E_RNA) where: Base-Base interactions energy: -56.879 where: short stacking energy: -50.601 Base-Backbone interact. energy: 0.086 local terms energy: -73.305438 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -148.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.602059 (E_RNA) where: Base-Base interactions energy: -69.719 where: short stacking energy: -69.719 Base-Backbone interact. energy: 0.936 local terms energy: -79.819639 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -133.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.856627 (E_RNA) where: Base-Base interactions energy: -58.011 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.036 local terms energy: -75.809388 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -12.851 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: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -115.363658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.363658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.363658 (E_RNA) where: Base-Base interactions energy: -43.943 where: short stacking energy: -38.673 Base-Backbone interact. energy: -1.027 local terms energy: -70.393795 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -127.512847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.512847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.512847 (E_RNA) where: Base-Base interactions energy: -46.762 where: short stacking energy: -46.630 Base-Backbone interact. energy: -0.864 local terms energy: -79.886965 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -307.869646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.869646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.869646 (E_RNA) where: Base-Base interactions energy: -191.156 where: short stacking energy: -121.281 Base-Backbone interact. energy: 1.416 local terms energy: -118.130222 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -33.512 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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -274.630566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.630566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.630566 (E_RNA) where: Base-Base interactions energy: -173.683 where: short stacking energy: -106.008 Base-Backbone interact. energy: 0.167 local terms energy: -101.114253 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -262.071206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.071206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.071206 (E_RNA) where: Base-Base interactions energy: -158.992 where: short stacking energy: -105.524 Base-Backbone interact. energy: -0.699 local terms energy: -102.381085 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -26.117 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: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -227.845166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.845166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.845166 (E_RNA) where: Base-Base interactions energy: -127.709 where: short stacking energy: -95.251 Base-Backbone interact. energy: -0.186 local terms energy: -99.950805 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -216.471712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.471712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.471712 (E_RNA) where: Base-Base interactions energy: -124.376 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.111 local terms energy: -91.984071 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -153.789840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.789840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.789840 (E_RNA) where: Base-Base interactions energy: -74.160 where: short stacking energy: -66.761 Base-Backbone interact. energy: 0.162 local terms energy: -79.792009 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -12.574 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: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -136.718679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.718679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.718679 (E_RNA) where: Base-Base interactions energy: -55.280 where: short stacking energy: -54.948 Base-Backbone interact. energy: -0.460 local terms energy: -80.979234 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -132.988428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.988428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.988428 (E_RNA) where: Base-Base interactions energy: -57.176 where: short stacking energy: -55.503 Base-Backbone interact. energy: -0.932 local terms energy: -74.880883 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -126.905621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.905621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.905621 (E_RNA) where: Base-Base interactions energy: -60.828 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.173 local terms energy: -65.904192 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -9.614 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -5.778 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -108.979970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.979970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.979970 (E_RNA) where: Base-Base interactions energy: -55.086 where: short stacking energy: -53.992 Base-Backbone interact. energy: -0.158 local terms energy: -53.736047 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -296.662201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.662201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.662201 (E_RNA) where: Base-Base interactions energy: -189.693 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.392 local terms energy: -106.577570 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -29.160 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: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -286.112739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.112739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.112739 (E_RNA) where: Base-Base interactions energy: -173.853 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.100 local terms energy: -112.159906 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -28.295 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -266.510583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.510583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.510583 (E_RNA) where: Base-Base interactions energy: -155.498 where: short stacking energy: -108.634 Base-Backbone interact. energy: -1.049 local terms energy: -109.963296 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -233.906898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.906898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.906898 (E_RNA) where: Base-Base interactions energy: -129.541 where: short stacking energy: -91.341 Base-Backbone interact. energy: -0.246 local terms energy: -104.120797 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -204.320110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.320110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.320110 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.324 local terms energy: -82.005225 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -157.354751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.354751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.354751 (E_RNA) where: Base-Base interactions energy: -80.568 where: short stacking energy: -71.978 Base-Backbone interact. energy: -0.069 local terms energy: -76.716910 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -198.791805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.791805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.791805 (E_RNA) where: Base-Base interactions energy: -108.107 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.125 local terms energy: -90.559769 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -136.257800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.257800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.257800 (E_RNA) where: Base-Base interactions energy: -62.259 where: short stacking energy: -62.134 Base-Backbone interact. energy: 2.137 local terms energy: -76.135757 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -119.800728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.800728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.800728 (E_RNA) where: Base-Base interactions energy: -49.014 where: short stacking energy: -43.672 Base-Backbone interact. energy: -0.197 local terms energy: -70.589728 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -5.763 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -104.864899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.864899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.864899 (E_RNA) where: Base-Base interactions energy: -43.665 where: short stacking energy: -40.358 Base-Backbone interact. energy: -0.869 local terms energy: -60.331798 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -289.423388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.423388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.423388 (E_RNA) where: Base-Base interactions energy: -177.345 where: short stacking energy: -112.528 Base-Backbone interact. energy: -1.675 local terms energy: -110.403182 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -30.010 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -285.503640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.503640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.503640 (E_RNA) where: Base-Base interactions energy: -178.972 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.024 local terms energy: -106.508431 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -280.898892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.898892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.898892 (E_RNA) where: Base-Base interactions energy: -175.551 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.069 local terms energy: -105.278570 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -217.201371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.201371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.201371 (E_RNA) where: Base-Base interactions energy: -123.467 where: short stacking energy: -86.170 Base-Backbone interact. energy: -1.838 local terms energy: -91.897112 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -18.198 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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -223.945664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.945664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.945664 (E_RNA) where: Base-Base interactions energy: -128.596 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.022 local terms energy: -95.327291 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -19.405 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: 435 Temperature: 1.150000 Total energy: -180.822023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.822023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.822023 (E_RNA) where: Base-Base interactions energy: -101.401 where: short stacking energy: -71.207 Base-Backbone interact. energy: 1.245 local terms energy: -80.665948 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -137.730626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.730626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.730626 (E_RNA) where: Base-Base interactions energy: -60.624 where: short stacking energy: -59.239 Base-Backbone interact. energy: -0.037 local terms energy: -77.069556 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -10.177 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -144.374475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.374475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.374475 (E_RNA) where: Base-Base interactions energy: -68.648 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.058 local terms energy: -75.669058 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -131.014484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.014484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.014484 (E_RNA) where: Base-Base interactions energy: -70.598 where: short stacking energy: -61.779 Base-Backbone interact. energy: 0.822 local terms energy: -61.238468 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -3.741 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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -133.164065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.164065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.164065 (E_RNA) where: Base-Base interactions energy: -51.793 where: short stacking energy: -51.793 Base-Backbone interact. energy: -0.724 local terms energy: -80.647239 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -299.964578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.964578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.964578 (E_RNA) where: Base-Base interactions energy: -183.216 where: short stacking energy: -113.605 Base-Backbone interact. energy: -0.003 local terms energy: -116.745209 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -31.624 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: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -284.093869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.093869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.093869 (E_RNA) where: Base-Base interactions energy: -178.644 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.543 local terms energy: -104.906943 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -261.171526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.171526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.171526 (E_RNA) where: Base-Base interactions energy: -159.659 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.076 local terms energy: -101.436381 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -211.081552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.081552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.081552 (E_RNA) where: Base-Base interactions energy: -119.723 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.124 local terms energy: -91.234664 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -21.276 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -201.182253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.182253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.182253 (E_RNA) where: Base-Base interactions energy: -111.195 where: short stacking energy: -75.527 Base-Backbone interact. energy: -0.447 local terms energy: -89.540527 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -198.228824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.228824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.228824 (E_RNA) where: Base-Base interactions energy: -117.703 where: short stacking energy: -85.428 Base-Backbone interact. energy: -1.260 local terms energy: -79.265468 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -141.183072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.183072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.183072 (E_RNA) where: Base-Base interactions energy: -59.395 where: short stacking energy: -59.080 Base-Backbone interact. energy: -0.061 local terms energy: -81.727656 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -8.394 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -142.250186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.250186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.250186 (E_RNA) where: Base-Base interactions energy: -70.924 where: short stacking energy: -68.064 Base-Backbone interact. energy: -0.182 local terms energy: -71.144500 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -134.014607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.014607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.014607 (E_RNA) where: Base-Base interactions energy: -66.193 where: short stacking energy: -52.891 Base-Backbone interact. energy: -0.474 local terms energy: -67.347518 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -10.667 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -125.838364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.838364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.838364 (E_RNA) where: Base-Base interactions energy: -51.138 where: short stacking energy: -46.808 Base-Backbone interact. energy: -0.478 local terms energy: -74.222592 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -284.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.491567 (E_RNA) where: Base-Base interactions energy: -169.329 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.108 local terms energy: -115.053970 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -28.678 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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -282.857331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.857331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.857331 (E_RNA) where: Base-Base interactions energy: -177.885 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.001 local terms energy: -104.971302 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -289.928487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.928487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.928487 (E_RNA) where: Base-Base interactions energy: -179.483 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.042 local terms energy: -110.403293 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -219.731951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.731951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.731951 (E_RNA) where: Base-Base interactions energy: -127.708 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.168 local terms energy: -91.855546 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -211.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.175754 (E_RNA) where: Base-Base interactions energy: -120.291 where: short stacking energy: -91.016 Base-Backbone interact. energy: -1.106 local terms energy: -89.778492 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -198.812867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.812867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.812867 (E_RNA) where: Base-Base interactions energy: -105.911 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.793 local terms energy: -92.109822 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -19.968 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -140.419120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.419120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.419120 (E_RNA) where: Base-Base interactions energy: -75.906 where: short stacking energy: -65.488 Base-Backbone interact. energy: -0.582 local terms energy: -63.931731 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -127.469497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.469497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.469497 (E_RNA) where: Base-Base interactions energy: -53.116 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.158 local terms energy: -74.196348 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -124.041042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.041042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.041042 (E_RNA) where: Base-Base interactions energy: -50.036 where: short stacking energy: -44.401 Base-Backbone interact. energy: -1.075 local terms energy: -72.930749 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -119.476179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.476179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.476179 (E_RNA) where: Base-Base interactions energy: -50.461 where: short stacking energy: -49.893 Base-Backbone interact. energy: -0.244 local terms energy: -68.772008 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -5.643 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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -296.968066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.968066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.968066 (E_RNA) where: Base-Base interactions energy: -182.341 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.015 local terms energy: -114.612213 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -261.131251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.131251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.131251 (E_RNA) where: Base-Base interactions energy: -156.204 where: short stacking energy: -105.889 Base-Backbone interact. energy: -0.780 local terms energy: -104.147083 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -284.588189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.588189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.588189 (E_RNA) where: Base-Base interactions energy: -174.190 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.078 local terms energy: -110.319985 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -212.271010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.271010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.271010 (E_RNA) where: Base-Base interactions energy: -124.462 where: short stacking energy: -84.001 Base-Backbone interact. energy: 0.024 local terms energy: -87.832777 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -17.773 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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -214.873593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.873593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.873593 (E_RNA) where: Base-Base interactions energy: -115.300 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.083 local terms energy: -99.490320 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -204.490580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.490580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.490580 (E_RNA) where: Base-Base interactions energy: -119.326 where: short stacking energy: -85.390 Base-Backbone interact. energy: 2.871 local terms energy: -88.035936 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -11.005 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: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -127.878202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.878202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.878202 (E_RNA) where: Base-Base interactions energy: -45.381 where: short stacking energy: -45.381 Base-Backbone interact. energy: -0.143 local terms energy: -82.354534 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -2.546 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -144.494027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.494027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.494027 (E_RNA) where: Base-Base interactions energy: -76.881 where: short stacking energy: -46.417 Base-Backbone interact. energy: 1.093 local terms energy: -68.706456 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -11.956 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -125.183770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.183770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.183770 (E_RNA) where: Base-Base interactions energy: -55.126 where: short stacking energy: -44.880 Base-Backbone interact. energy: -1.001 local terms energy: -69.056017 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.634 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -109.167118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.167118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.167118 (E_RNA) where: Base-Base interactions energy: -47.875 where: short stacking energy: -45.473 Base-Backbone interact. energy: -0.269 local terms energy: -61.022522 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -301.916097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.916097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.916097 (E_RNA) where: Base-Base interactions energy: -186.115 where: short stacking energy: -117.548 Base-Backbone interact. energy: -0.010 local terms energy: -115.791448 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -279.558540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.558540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.558540 (E_RNA) where: Base-Base interactions energy: -175.751 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.055 local terms energy: -103.752842 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -242.440318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.440318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.440318 (E_RNA) where: Base-Base interactions energy: -143.351 where: short stacking energy: -102.528 Base-Backbone interact. energy: -0.020 local terms energy: -99.068721 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -213.691504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.691504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.691504 (E_RNA) where: Base-Base interactions energy: -119.602 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.809 local terms energy: -93.280264 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -23.232 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: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -203.762176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.762176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.762176 (E_RNA) where: Base-Base interactions energy: -107.929 where: short stacking energy: -84.214 Base-Backbone interact. energy: -0.088 local terms energy: -95.745807 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -16.128 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -195.338510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.338510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.338510 (E_RNA) where: Base-Base interactions energy: -113.090 where: short stacking energy: -82.790 Base-Backbone interact. energy: -0.067 local terms energy: -82.180638 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -156.102478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.102478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.102478 (E_RNA) where: Base-Base interactions energy: -82.415 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.198 local terms energy: -73.489637 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -143.756353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.756353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.756353 (E_RNA) where: Base-Base interactions energy: -58.590 where: short stacking energy: -55.605 Base-Backbone interact. energy: -0.055 local terms energy: -85.111006 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -111.142658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.142658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.142658 (E_RNA) where: Base-Base interactions energy: -50.590 where: short stacking energy: -37.207 Base-Backbone interact. energy: 1.765 local terms energy: -62.318305 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -1.744 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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -118.735268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.735268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.735268 (E_RNA) where: Base-Base interactions energy: -51.158 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.222 local terms energy: -67.355483 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -289.720926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.720926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.720926 (E_RNA) where: Base-Base interactions energy: -186.570 where: short stacking energy: -111.406 Base-Backbone interact. energy: -1.047 local terms energy: -102.104277 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -273.800451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.800451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.800451 (E_RNA) where: Base-Base interactions energy: -170.847 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.257 local terms energy: -102.696236 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -28.083 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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -231.659463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.659463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.659463 (E_RNA) where: Base-Base interactions energy: -138.775 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.263 local terms energy: -92.621678 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -202.844498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.844498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.844498 (E_RNA) where: Base-Base interactions energy: -117.717 where: short stacking energy: -80.005 Base-Backbone interact. energy: 0.747 local terms energy: -85.874049 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -215.941771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.941771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.941771 (E_RNA) where: Base-Base interactions energy: -116.299 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.102 local terms energy: -99.540731 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -192.405077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.405077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.405077 (E_RNA) where: Base-Base interactions energy: -111.301 where: short stacking energy: -82.947 Base-Backbone interact. energy: 0.830 local terms energy: -81.934127 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -136.812521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.812521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.812521 (E_RNA) where: Base-Base interactions energy: -66.844 where: short stacking energy: -64.441 Base-Backbone interact. energy: -0.325 local terms energy: -69.643943 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -7.555 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -142.292016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.292016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.292016 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -61.120 Base-Backbone interact. energy: 0.271 local terms energy: -78.752458 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -178.002858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.002858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.002858 (E_RNA) where: Base-Base interactions energy: -97.642 where: short stacking energy: -68.084 Base-Backbone interact. energy: -1.649 local terms energy: -78.712834 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -114.637461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.637461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.637461 (E_RNA) where: Base-Base interactions energy: -46.514 where: short stacking energy: -41.502 Base-Backbone interact. energy: -1.928 local terms energy: -66.195347 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -280.953478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.953478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.953478 (E_RNA) where: Base-Base interactions energy: -177.405 where: short stacking energy: -108.395 Base-Backbone interact. energy: -0.796 local terms energy: -102.752217 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -241.159906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.159906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.159906 (E_RNA) where: Base-Base interactions energy: -151.626 where: short stacking energy: -98.584 Base-Backbone interact. energy: 3.042 local terms energy: -92.575703 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -261.418486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.418486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.418486 (E_RNA) where: Base-Base interactions energy: -161.573 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.459 local terms energy: -99.386398 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -206.176223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.176223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.176223 (E_RNA) where: Base-Base interactions energy: -122.159 where: short stacking energy: -95.794 Base-Backbone interact. energy: 0.156 local terms energy: -84.173964 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -16.319 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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -208.997430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.997430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.997430 (E_RNA) where: Base-Base interactions energy: -115.393 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.179 local terms energy: -93.425762 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -20.254 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: 441 Temperature: 1.150000 Total energy: -158.740532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.740532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.740532 (E_RNA) where: Base-Base interactions energy: -77.780 where: short stacking energy: -68.202 Base-Backbone interact. energy: -0.083 local terms energy: -80.876797 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -132.698121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.698121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.698121 (E_RNA) where: Base-Base interactions energy: -60.781 where: short stacking energy: -53.687 Base-Backbone interact. energy: -0.151 local terms energy: -71.766323 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -123.984631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.984631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.984631 (E_RNA) where: Base-Base interactions energy: -55.348 where: short stacking energy: -40.920 Base-Backbone interact. energy: 1.580 local terms energy: -70.216165 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -120.330425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.330425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.330425 (E_RNA) where: Base-Base interactions energy: -54.692 where: short stacking energy: -53.052 Base-Backbone interact. energy: -0.231 local terms energy: -65.407409 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -110.388038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.388038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.388038 (E_RNA) where: Base-Base interactions energy: -46.584 where: short stacking energy: -44.393 Base-Backbone interact. energy: 0.680 local terms energy: -64.484040 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -291.365142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.365142 (E_RNA) where: Base-Base interactions energy: -182.971 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.637 local terms energy: -107.757070 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -16.483 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -249.931828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.931828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.931828 (E_RNA) where: Base-Base interactions energy: -144.867 where: short stacking energy: -109.029 Base-Backbone interact. energy: -1.444 local terms energy: -103.621085 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -245.670781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.670781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.670781 (E_RNA) where: Base-Base interactions energy: -155.262 where: short stacking energy: -96.089 Base-Backbone interact. energy: -0.210 local terms energy: -90.199325 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -226.283845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.283845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.283845 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -96.652 Base-Backbone interact. energy: -0.061 local terms energy: -95.000610 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -186.223859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.223859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.223859 (E_RNA) where: Base-Base interactions energy: -96.701 where: short stacking energy: -69.857 Base-Backbone interact. energy: -0.041 local terms energy: -89.481888 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -183.301052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.301052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.301052 (E_RNA) where: Base-Base interactions energy: -105.334 where: short stacking energy: -67.822 Base-Backbone interact. energy: -1.190 local terms energy: -76.776714 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -152.613701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.613701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.613701 (E_RNA) where: Base-Base interactions energy: -78.471 where: short stacking energy: -70.154 Base-Backbone interact. energy: -0.106 local terms energy: -74.037298 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -137.019083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.019083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.019083 (E_RNA) where: Base-Base interactions energy: -54.623 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.040 local terms energy: -82.356447 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -128.489337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.489337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.489337 (E_RNA) where: Base-Base interactions energy: -64.628 where: short stacking energy: -60.683 Base-Backbone interact. energy: -0.122 local terms energy: -63.738888 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -3.936 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: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -109.386017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.386017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.386017 (E_RNA) where: Base-Base interactions energy: -40.515 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.176 local terms energy: -68.695133 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -275.173640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.173640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.173640 (E_RNA) where: Base-Base interactions energy: -169.139 where: short stacking energy: -103.236 Base-Backbone interact. energy: -0.104 local terms energy: -105.930400 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -227.382924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.382924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.382924 (E_RNA) where: Base-Base interactions energy: -126.238 where: short stacking energy: -86.326 Base-Backbone interact. energy: -1.548 local terms energy: -99.596633 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -259.276779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.276779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.276779 (E_RNA) where: Base-Base interactions energy: -158.466 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.038 local terms energy: -100.772161 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -26.174 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: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -227.422860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.422860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.422860 (E_RNA) where: Base-Base interactions energy: -131.324 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.121 local terms energy: -95.977806 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -193.957261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.957261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.957261 (E_RNA) where: Base-Base interactions energy: -117.153 where: short stacking energy: -86.580 Base-Backbone interact. energy: -0.095 local terms energy: -76.709033 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -16.238 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: 443 Temperature: 1.150000 Total energy: -165.051079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.051079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.051079 (E_RNA) where: Base-Base interactions energy: -78.355 where: short stacking energy: -77.502 Base-Backbone interact. energy: 1.075 local terms energy: -87.771684 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -19.484 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -186.478833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.478833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.478833 (E_RNA) where: Base-Base interactions energy: -104.631 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.073 local terms energy: -81.774190 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -121.183562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.183562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.183562 (E_RNA) where: Base-Base interactions energy: -55.929 where: short stacking energy: -46.655 Base-Backbone interact. energy: -0.321 local terms energy: -64.933777 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -1.156 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -118.297656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.297656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.297656 (E_RNA) where: Base-Base interactions energy: -43.697 where: short stacking energy: -38.983 Base-Backbone interact. energy: -0.438 local terms energy: -74.162542 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -113.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.027527 (E_RNA) where: Base-Base interactions energy: -41.144 where: short stacking energy: -41.144 Base-Backbone interact. energy: 0.473 local terms energy: -72.357417 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -8.851 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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -281.400460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.400460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.400460 (E_RNA) where: Base-Base interactions energy: -176.676 where: short stacking energy: -106.168 Base-Backbone interact. energy: -1.622 local terms energy: -103.102718 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -27.578 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: 444 Temperature: 0.950000 Total energy: -244.835443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.835443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.835443 (E_RNA) where: Base-Base interactions energy: -143.130 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.701 local terms energy: -101.003853 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -24.987 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -244.178924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.178924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.178924 (E_RNA) where: Base-Base interactions energy: -150.554 where: short stacking energy: -99.482 Base-Backbone interact. energy: 0.211 local terms energy: -93.835810 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -223.392268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.392268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.392268 (E_RNA) where: Base-Base interactions energy: -127.173 where: short stacking energy: -87.714 Base-Backbone interact. energy: -1.316 local terms energy: -94.903073 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -9.538 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -210.643874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.643874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.643874 (E_RNA) where: Base-Base interactions energy: -126.404 where: short stacking energy: -86.325 Base-Backbone interact. energy: -0.479 local terms energy: -83.760779 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -13.980 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -146.697394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.697394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.697394 (E_RNA) where: Base-Base interactions energy: -77.433 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.728 local terms energy: -68.536218 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -170.819298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.819298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.819298 (E_RNA) where: Base-Base interactions energy: -88.808 where: short stacking energy: -56.880 Base-Backbone interact. energy: -0.136 local terms energy: -81.874999 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -117.149993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.149993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.149993 (E_RNA) where: Base-Base interactions energy: -50.173 where: short stacking energy: -50.173 Base-Backbone interact. energy: -0.337 local terms energy: -66.640071 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -119.918040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.918040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.918040 (E_RNA) where: Base-Base interactions energy: -59.725 where: short stacking energy: -35.756 Base-Backbone interact. energy: -0.318 local terms energy: -59.875624 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -2.062 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -114.437925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.437925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.437925 (E_RNA) where: Base-Base interactions energy: -53.807 where: short stacking energy: -44.837 Base-Backbone interact. energy: 0.259 local terms energy: -60.890136 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -303.274232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.274232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.274232 (E_RNA) where: Base-Base interactions energy: -189.651 where: short stacking energy: -123.636 Base-Backbone interact. energy: -1.819 local terms energy: -111.803814 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -35.066 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: 445 Temperature: 0.950000 Total energy: -256.058597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.058597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.058597 (E_RNA) where: Base-Base interactions energy: -154.299 where: short stacking energy: -103.127 Base-Backbone interact. energy: -0.243 local terms energy: -101.516595 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -240.269009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.269009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.269009 (E_RNA) where: Base-Base interactions energy: -129.621 where: short stacking energy: -99.706 Base-Backbone interact. energy: -0.043 local terms energy: -110.604976 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -23.524 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -218.891675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.891675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.891675 (E_RNA) where: Base-Base interactions energy: -114.197 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.032 local terms energy: -104.662761 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -206.469184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.469184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.469184 (E_RNA) where: Base-Base interactions energy: -121.978 where: short stacking energy: -80.356 Base-Backbone interact. energy: -0.913 local terms energy: -83.578869 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -192.658564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.658564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.658564 (E_RNA) where: Base-Base interactions energy: -113.719 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.026 local terms energy: -78.913987 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -13.911 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -140.971382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.971382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.971382 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -45.953 Base-Backbone interact. energy: -0.459 local terms energy: -72.007396 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -139.046831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.046831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.046831 (E_RNA) where: Base-Base interactions energy: -61.233 where: short stacking energy: -60.935 Base-Backbone interact. energy: -0.202 local terms energy: -77.612434 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -8.642 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: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -132.034899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.034899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.034899 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -61.409 Base-Backbone interact. energy: -0.207 local terms energy: -69.871172 where: bonds (distance) C4'-P energy: -9.197 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -114.745891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.745891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.745891 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -42.739 Base-Backbone interact. energy: 0.140 local terms energy: -69.505539 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -301.775380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.775380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.775380 (E_RNA) where: Base-Base interactions energy: -189.167 where: short stacking energy: -124.372 Base-Backbone interact. energy: -0.555 local terms energy: -112.053148 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -247.888765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.888765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.888765 (E_RNA) where: Base-Base interactions energy: -152.506 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.113 local terms energy: -95.269848 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -223.920621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.920621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.920621 (E_RNA) where: Base-Base interactions energy: -127.967 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.175 local terms energy: -95.778225 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -19.286 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -227.197219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.197219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.197219 (E_RNA) where: Base-Base interactions energy: -130.823 where: short stacking energy: -89.175 Base-Backbone interact. energy: 0.168 local terms energy: -96.542102 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -15.789 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -198.817532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.817532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.817532 (E_RNA) where: Base-Base interactions energy: -107.471 where: short stacking energy: -72.165 Base-Backbone interact. energy: 0.034 local terms energy: -91.380683 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -16.686 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -203.504377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.504377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.504377 (E_RNA) where: Base-Base interactions energy: -117.125 where: short stacking energy: -91.736 Base-Backbone interact. energy: -0.039 local terms energy: -86.340385 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -148.058830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.058830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.058830 (E_RNA) where: Base-Base interactions energy: -57.740 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.153 local terms energy: -90.166437 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -133.855134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.855134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.855134 (E_RNA) where: Base-Base interactions energy: -57.083 where: short stacking energy: -56.927 Base-Backbone interact. energy: -0.334 local terms energy: -76.438406 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -13.255 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -124.157856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.157856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.157856 (E_RNA) where: Base-Base interactions energy: -52.827 where: short stacking energy: -53.627 Base-Backbone interact. energy: -1.004 local terms energy: -70.327141 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -108.884082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.884082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.884082 (E_RNA) where: Base-Base interactions energy: -40.489 where: short stacking energy: -41.089 Base-Backbone interact. energy: -2.044 local terms energy: -66.351043 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -302.187615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.187615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.187615 (E_RNA) where: Base-Base interactions energy: -191.763 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.006 local terms energy: -110.418664 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -255.176001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.176001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.176001 (E_RNA) where: Base-Base interactions energy: -150.038 where: short stacking energy: -111.127 Base-Backbone interact. energy: -0.694 local terms energy: -104.443964 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -225.188855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.188855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.188855 (E_RNA) where: Base-Base interactions energy: -131.120 where: short stacking energy: -99.475 Base-Backbone interact. energy: -0.087 local terms energy: -93.981990 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -216.218680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.218680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.218680 (E_RNA) where: Base-Base interactions energy: -121.213 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.195 local terms energy: -94.810610 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -16.703 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -205.930777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.930777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.930777 (E_RNA) where: Base-Base interactions energy: -115.958 where: short stacking energy: -84.122 Base-Backbone interact. energy: -0.503 local terms energy: -89.469940 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -171.251175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.251175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.251175 (E_RNA) where: Base-Base interactions energy: -95.251 where: short stacking energy: -72.293 Base-Backbone interact. energy: 2.995 local terms energy: -78.994582 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -133.037178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.037178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.037178 (E_RNA) where: Base-Base interactions energy: -66.117 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.549 local terms energy: -66.371032 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -119.419421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.419421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.419421 (E_RNA) where: Base-Base interactions energy: -59.535 where: short stacking energy: -43.906 Base-Backbone interact. energy: -0.572 local terms energy: -59.313167 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.093 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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -131.285040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.285040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.285040 (E_RNA) where: Base-Base interactions energy: -53.979 where: short stacking energy: -54.062 Base-Backbone interact. energy: 0.642 local terms energy: -77.947806 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -4.862 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: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -137.671806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.671806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.671806 (E_RNA) where: Base-Base interactions energy: -62.942 where: short stacking energy: -53.723 Base-Backbone interact. energy: 0.295 local terms energy: -75.024506 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -7.292 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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -309.481229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.481229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.481229 (E_RNA) where: Base-Base interactions energy: -196.145 where: short stacking energy: -119.541 Base-Backbone interact. energy: -0.468 local terms energy: -112.868106 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -225.921705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.921705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.921705 (E_RNA) where: Base-Base interactions energy: -133.315 where: short stacking energy: -89.627 Base-Backbone interact. energy: -1.982 local terms energy: -90.624520 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -14.227 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -233.377602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.377602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.377602 (E_RNA) where: Base-Base interactions energy: -140.695 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.321 local terms energy: -92.361572 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -220.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.077129 (E_RNA) where: Base-Base interactions energy: -133.547 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.783 local terms energy: -85.746556 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -216.521471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.521471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.521471 (E_RNA) where: Base-Base interactions energy: -121.419 where: short stacking energy: -77.360 Base-Backbone interact. energy: -0.282 local terms energy: -94.820574 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -159.383391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.383391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.383391 (E_RNA) where: Base-Base interactions energy: -79.974 where: short stacking energy: -67.614 Base-Backbone interact. energy: -0.175 local terms energy: -79.233995 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -145.667676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.667676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.667676 (E_RNA) where: Base-Base interactions energy: -61.360 where: short stacking energy: -61.360 Base-Backbone interact. energy: -0.053 local terms energy: -84.254089 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -177.567537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.567537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.567537 (E_RNA) where: Base-Base interactions energy: -106.360 where: short stacking energy: -76.793 Base-Backbone interact. energy: 1.924 local terms energy: -73.131429 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -108.549069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.549069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.549069 (E_RNA) where: Base-Base interactions energy: -47.276 where: short stacking energy: -37.027 Base-Backbone interact. energy: 0.056 local terms energy: -61.329292 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: 1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -116.570214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.570214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.570214 (E_RNA) where: Base-Base interactions energy: -43.229 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.599 local terms energy: -72.742028 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -4.758 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -306.831273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.831273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.831273 (E_RNA) where: Base-Base interactions energy: -196.388 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.647 local terms energy: -109.796278 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -32.889 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -225.963979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.963979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.963979 (E_RNA) where: Base-Base interactions energy: -125.493 where: short stacking energy: -89.925 Base-Backbone interact. energy: -0.342 local terms energy: -100.128686 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -209.876214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.876214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.876214 (E_RNA) where: Base-Base interactions energy: -121.388 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.108 local terms energy: -88.380105 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -219.307370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.307370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.307370 (E_RNA) where: Base-Base interactions energy: -129.508 where: short stacking energy: -97.378 Base-Backbone interact. energy: -0.215 local terms energy: -89.583684 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -186.868236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.868236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.868236 (E_RNA) where: Base-Base interactions energy: -102.731 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.044 local terms energy: -84.092420 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -149.641583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.641583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.641583 (E_RNA) where: Base-Base interactions energy: -62.576 where: short stacking energy: -61.900 Base-Backbone interact. energy: -0.121 local terms energy: -86.944872 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -137.526371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.526371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.526371 (E_RNA) where: Base-Base interactions energy: -73.932 where: short stacking energy: -43.406 Base-Backbone interact. energy: -0.229 local terms energy: -63.365282 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -174.334087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.334087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.334087 (E_RNA) where: Base-Base interactions energy: -96.699 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.198 local terms energy: -77.437252 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -9.678 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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -138.821532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.821532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.821532 (E_RNA) where: Base-Base interactions energy: -63.904 where: short stacking energy: -63.904 Base-Backbone interact. energy: 1.321 local terms energy: -76.238028 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -111.766343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.766343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.766343 (E_RNA) where: Base-Base interactions energy: -45.716 where: short stacking energy: -44.526 Base-Backbone interact. energy: -0.571 local terms energy: -65.479707 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -301.298497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.298497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.298497 (E_RNA) where: Base-Base interactions energy: -191.087 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.685 local terms energy: -109.526470 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -31.546 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -230.943931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.943931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.943931 (E_RNA) where: Base-Base interactions energy: -130.936 where: short stacking energy: -99.829 Base-Backbone interact. energy: -0.013 local terms energy: -99.995446 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -23.312 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: 450 Temperature: 1.000000 Total energy: -225.359691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.359691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.359691 (E_RNA) where: Base-Base interactions energy: -124.856 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.086 local terms energy: -100.417412 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -19.793 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -235.879757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.879757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.879757 (E_RNA) where: Base-Base interactions energy: -133.629 where: short stacking energy: -103.004 Base-Backbone interact. energy: -1.482 local terms energy: -100.769019 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -157.493076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.493076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.493076 (E_RNA) where: Base-Base interactions energy: -73.266 where: short stacking energy: -62.836 Base-Backbone interact. energy: -0.192 local terms energy: -84.035164 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -169.777423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.777423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.777423 (E_RNA) where: Base-Base interactions energy: -92.193 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.167 local terms energy: -77.417828 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -14.786 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: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -178.076358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.076358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.076358 (E_RNA) where: Base-Base interactions energy: -102.398 where: short stacking energy: -72.329 Base-Backbone interact. energy: -0.873 local terms energy: -74.805469 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -13.431 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -131.588148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.588148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.588148 (E_RNA) where: Base-Base interactions energy: -54.798 where: short stacking energy: -53.214 Base-Backbone interact. energy: -1.027 local terms energy: -75.763107 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -125.667555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.667555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.667555 (E_RNA) where: Base-Base interactions energy: -56.441 where: short stacking energy: -56.187 Base-Backbone interact. energy: -0.174 local terms energy: -69.052299 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -13.603 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: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -149.655670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.655670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.655670 (E_RNA) where: Base-Base interactions energy: -83.459 where: short stacking energy: -54.143 Base-Backbone interact. energy: 0.280 local terms energy: -66.476357 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -309.046951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.046951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.046951 (E_RNA) where: Base-Base interactions energy: -196.859 where: short stacking energy: -121.115 Base-Backbone interact. energy: -0.048 local terms energy: -112.140420 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -30.464 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -247.261585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.261585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.261585 (E_RNA) where: Base-Base interactions energy: -146.006 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.045 local terms energy: -101.210412 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -25.394 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -226.993771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.993771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.993771 (E_RNA) where: Base-Base interactions energy: -125.418 where: short stacking energy: -92.333 Base-Backbone interact. energy: -0.001 local terms energy: -101.575277 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -231.245319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.245319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.245319 (E_RNA) where: Base-Base interactions energy: -134.664 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.177 local terms energy: -96.403830 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -165.800783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.800783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.800783 (E_RNA) where: Base-Base interactions energy: -83.532 where: short stacking energy: -82.039 Base-Backbone interact. energy: -0.250 local terms energy: -82.018652 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -179.531339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.531339 (E_RNA) where: Base-Base interactions energy: -95.173 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.168 local terms energy: -84.190759 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -160.534458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.534458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.534458 (E_RNA) where: Base-Base interactions energy: -87.615 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.643 local terms energy: -72.277160 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -12.480 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -118.603969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.603969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.603969 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -42.687 Base-Backbone interact. energy: -0.002 local terms energy: -74.528067 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -0.266 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: 451 Temperature: 1.300000 Total energy: -119.339241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.339241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.339241 (E_RNA) where: Base-Base interactions energy: -42.112 where: short stacking energy: -40.029 Base-Backbone interact. energy: -0.031 local terms energy: -77.195503 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -6.517 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -118.092027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.092027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.092027 (E_RNA) where: Base-Base interactions energy: -45.190 where: short stacking energy: -38.893 Base-Backbone interact. energy: -0.896 local terms energy: -72.005932 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -297.645131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.645131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645131 (E_RNA) where: Base-Base interactions energy: -182.245 where: short stacking energy: -116.428 Base-Backbone interact. energy: -1.081 local terms energy: -114.319074 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -244.427837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.427837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.427837 (E_RNA) where: Base-Base interactions energy: -140.850 where: short stacking energy: -108.608 Base-Backbone interact. energy: -0.007 local terms energy: -103.570041 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -229.378979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.378979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.378979 (E_RNA) where: Base-Base interactions energy: -138.355 where: short stacking energy: -91.836 Base-Backbone interact. energy: -1.050 local terms energy: -89.974292 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -230.188549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.188549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.188549 (E_RNA) where: Base-Base interactions energy: -131.637 where: short stacking energy: -100.274 Base-Backbone interact. energy: -0.015 local terms energy: -98.535857 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -26.500 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -191.184334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.184334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.184334 (E_RNA) where: Base-Base interactions energy: -103.348 where: short stacking energy: -64.994 Base-Backbone interact. energy: 2.069 local terms energy: -89.904802 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -12.913 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -143.242777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.242777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.242777 (E_RNA) where: Base-Base interactions energy: -67.089 where: short stacking energy: -67.089 Base-Backbone interact. energy: -0.104 local terms energy: -76.049087 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -12.301 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -175.203886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.203886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.203886 (E_RNA) where: Base-Base interactions energy: -99.172 where: short stacking energy: -63.871 Base-Backbone interact. energy: -0.378 local terms energy: -75.654223 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -133.454956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.454956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.454956 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.009 local terms energy: -68.358093 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -126.546693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.546693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.546693 (E_RNA) where: Base-Base interactions energy: -61.357 where: short stacking energy: -61.357 Base-Backbone interact. energy: 0.528 local terms energy: -65.717092 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -7.252 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: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -110.311252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.311252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.311252 (E_RNA) where: Base-Base interactions energy: -47.746 where: short stacking energy: -47.156 Base-Backbone interact. energy: 0.318 local terms energy: -62.883198 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -299.708965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.708965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.708965 (E_RNA) where: Base-Base interactions energy: -182.364 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.566 local terms energy: -116.778903 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -31.109 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -238.807234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.807234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.807234 (E_RNA) where: Base-Base interactions energy: -134.429 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.254 local terms energy: -104.124098 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -241.660240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.660240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.660240 (E_RNA) where: Base-Base interactions energy: -142.459 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.004 local terms energy: -99.197136 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -192.990185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.990185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.990185 (E_RNA) where: Base-Base interactions energy: -107.767 where: short stacking energy: -76.998 Base-Backbone interact. energy: 0.073 local terms energy: -85.296034 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -208.785173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.785173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.785173 (E_RNA) where: Base-Base interactions energy: -113.362 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.145 local terms energy: -95.277765 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -19.863 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -155.130554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.130554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.130554 (E_RNA) where: Base-Base interactions energy: -67.352 where: short stacking energy: -64.885 Base-Backbone interact. energy: -0.562 local terms energy: -87.216854 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -15.438 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -148.874369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.874369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.874369 (E_RNA) where: Base-Base interactions energy: -67.253 where: short stacking energy: -65.976 Base-Backbone interact. energy: -0.175 local terms energy: -81.446558 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -15.271 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -144.375140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.375140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.375140 (E_RNA) where: Base-Base interactions energy: -73.942 where: short stacking energy: -70.482 Base-Backbone interact. energy: -0.319 local terms energy: -70.113366 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -123.816310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.816310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.816310 (E_RNA) where: Base-Base interactions energy: -55.709 where: short stacking energy: -48.857 Base-Backbone interact. energy: 0.958 local terms energy: -69.065780 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -118.426598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.426598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.426598 (E_RNA) where: Base-Base interactions energy: -56.446 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.197 local terms energy: -61.784316 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -2.842 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -297.495858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.495858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.495858 (E_RNA) where: Base-Base interactions energy: -187.135 where: short stacking energy: -119.864 Base-Backbone interact. energy: -0.028 local terms energy: -110.332494 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -242.867762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.867762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.867762 (E_RNA) where: Base-Base interactions energy: -134.888 where: short stacking energy: -110.629 Base-Backbone interact. energy: -0.005 local terms energy: -107.975354 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -236.350103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.350103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.350103 (E_RNA) where: Base-Base interactions energy: -143.232 where: short stacking energy: -99.804 Base-Backbone interact. energy: 1.302 local terms energy: -94.420272 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -213.119539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.119539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.119539 (E_RNA) where: Base-Base interactions energy: -119.726 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.108 local terms energy: -93.286377 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -198.356811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.356811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.356811 (E_RNA) where: Base-Base interactions energy: -110.050 where: short stacking energy: -76.177 Base-Backbone interact. energy: -0.295 local terms energy: -88.012032 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -151.344541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.344541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.344541 (E_RNA) where: Base-Base interactions energy: -70.482 where: short stacking energy: -69.156 Base-Backbone interact. energy: 0.417 local terms energy: -81.279399 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -158.243249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.243249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.243249 (E_RNA) where: Base-Base interactions energy: -85.400 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.236 local terms energy: -72.607022 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -9.747 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: 454 Temperature: 1.250000 Total energy: -130.037189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.037189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.037189 (E_RNA) where: Base-Base interactions energy: -65.746 where: short stacking energy: -46.128 Base-Backbone interact. energy: -0.678 local terms energy: -63.613081 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -5.872 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -108.508349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.508349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.508349 (E_RNA) where: Base-Base interactions energy: -44.888 where: short stacking energy: -44.520 Base-Backbone interact. energy: -0.329 local terms energy: -63.291551 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 2.167 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -120.655009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.655009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.655009 (E_RNA) where: Base-Base interactions energy: -51.488 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.294 local terms energy: -68.873372 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -295.007665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.007665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.007665 (E_RNA) where: Base-Base interactions energy: -180.907 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.521 local terms energy: -113.579798 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -30.356 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -242.243628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.243628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.243628 (E_RNA) where: Base-Base interactions energy: -141.699 where: short stacking energy: -99.680 Base-Backbone interact. energy: 0.043 local terms energy: -100.587769 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -17.777 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -236.869734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.869734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.869734 (E_RNA) where: Base-Base interactions energy: -132.382 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.125 local terms energy: -104.362906 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -227.586183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.586183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.586183 (E_RNA) where: Base-Base interactions energy: -131.483 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.202 local terms energy: -95.901597 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -18.319 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: 455 Temperature: 1.100000 Total energy: -199.495618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.495618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.495618 (E_RNA) where: Base-Base interactions energy: -113.720 where: short stacking energy: -86.436 Base-Backbone interact. energy: -0.033 local terms energy: -85.743035 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -169.365359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.365359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.365359 (E_RNA) where: Base-Base interactions energy: -93.332 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.702 local terms energy: -75.331509 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -142.532070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.532070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.532070 (E_RNA) where: Base-Base interactions energy: -63.386 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.773 local terms energy: -78.372488 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -7.634 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -133.193808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.193808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.193808 (E_RNA) where: Base-Base interactions energy: -60.451 where: short stacking energy: -45.470 Base-Backbone interact. energy: -0.118 local terms energy: -72.624880 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -113.624770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.624770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.624770 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -43.403 Base-Backbone interact. energy: -0.139 local terms energy: -68.275876 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -4.094 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: 455 Temperature: 1.350000 Total energy: -120.209938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.209938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.209938 (E_RNA) where: Base-Base interactions energy: -54.706 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.232 local terms energy: -65.271832 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -298.186908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.186908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.186908 (E_RNA) where: Base-Base interactions energy: -182.375 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.427 local terms energy: -115.384667 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -247.591041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.591041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.591041 (E_RNA) where: Base-Base interactions energy: -150.644 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.026 local terms energy: -96.920107 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -26.334 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: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -213.590369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.590369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.590369 (E_RNA) where: Base-Base interactions energy: -121.036 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.012 local terms energy: -92.542071 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -19.382 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -215.817487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.817487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.817487 (E_RNA) where: Base-Base interactions energy: -121.368 where: short stacking energy: -89.497 Base-Backbone interact. energy: 0.417 local terms energy: -94.867321 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -159.263556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.263556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.263556 (E_RNA) where: Base-Base interactions energy: -85.096 where: short stacking energy: -49.574 Base-Backbone interact. energy: -0.332 local terms energy: -73.836202 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -149.522452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.522452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.522452 (E_RNA) where: Base-Base interactions energy: -69.791 where: short stacking energy: -67.376 Base-Backbone interact. energy: -0.011 local terms energy: -79.719730 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -14.007 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: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -152.038065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.038065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.038065 (E_RNA) where: Base-Base interactions energy: -74.116 where: short stacking energy: -60.544 Base-Backbone interact. energy: -0.130 local terms energy: -77.791805 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -145.467752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.467752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.467752 (E_RNA) where: Base-Base interactions energy: -66.055 where: short stacking energy: -57.339 Base-Backbone interact. energy: -0.253 local terms energy: -79.159529 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -133.147558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.147558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.147558 (E_RNA) where: Base-Base interactions energy: -57.991 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.055 local terms energy: -75.101565 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -125.175682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.175682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.175682 (E_RNA) where: Base-Base interactions energy: -68.199 where: short stacking energy: -51.228 Base-Backbone interact. energy: 0.818 local terms energy: -57.794618 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -3.559 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -300.981742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.981742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.981742 (E_RNA) where: Base-Base interactions energy: -191.686 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.218 local terms energy: -109.077345 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -18.307 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -247.858091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.858091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.858091 (E_RNA) where: Base-Base interactions energy: -155.354 where: short stacking energy: -106.443 Base-Backbone interact. energy: -0.128 local terms energy: -92.376763 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -209.544629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.544629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.544629 (E_RNA) where: Base-Base interactions energy: -115.177 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.023 local terms energy: -94.345116 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -18.928 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -203.332024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.332024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.332024 (E_RNA) where: Base-Base interactions energy: -116.187 where: short stacking energy: -84.538 Base-Backbone interact. energy: -0.702 local terms energy: -86.442128 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -162.747316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.747316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.747316 (E_RNA) where: Base-Base interactions energy: -76.149 where: short stacking energy: -76.149 Base-Backbone interact. energy: -0.254 local terms energy: -86.344426 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -14.067 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: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -133.154458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.154458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.154458 (E_RNA) where: Base-Base interactions energy: -65.802 where: short stacking energy: -53.970 Base-Backbone interact. energy: -0.339 local terms energy: -67.013668 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -135.076633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.076633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.076633 (E_RNA) where: Base-Base interactions energy: -56.865 where: short stacking energy: -50.813 Base-Backbone interact. energy: -0.294 local terms energy: -77.917655 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -141.884775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.884775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.884775 (E_RNA) where: Base-Base interactions energy: -67.284 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.027 local terms energy: -74.573370 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -12.264 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -140.131028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.131028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.131028 (E_RNA) where: Base-Base interactions energy: -68.537 where: short stacking energy: -49.277 Base-Backbone interact. energy: -1.168 local terms energy: -70.425549 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -118.232859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232859 (E_RNA) where: Base-Base interactions energy: -63.926 where: short stacking energy: -36.766 Base-Backbone interact. energy: 0.706 local terms energy: -55.012918 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -305.440186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.440186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.440186 (E_RNA) where: Base-Base interactions energy: -191.871 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.400 local terms energy: -113.169139 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -252.437360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.437360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.437360 (E_RNA) where: Base-Base interactions energy: -159.025 where: short stacking energy: -98.398 Base-Backbone interact. energy: -0.217 local terms energy: -93.195185 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -224.436194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.436194 (E_RNA) where: Base-Base interactions energy: -127.693 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.304 local terms energy: -96.438893 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -21.653 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -208.860077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.860077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.860077 (E_RNA) where: Base-Base interactions energy: -109.756 where: short stacking energy: -76.249 Base-Backbone interact. energy: -0.697 local terms energy: -98.407594 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -16.343 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -156.633277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.633277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.633277 (E_RNA) where: Base-Base interactions energy: -68.940 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.047 local terms energy: -87.646416 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -13.333 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -184.380848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.380848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.380848 (E_RNA) where: Base-Base interactions energy: -99.089 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.293 local terms energy: -84.999093 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -20.030 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: 458 Temperature: 1.200000 Total energy: -134.995552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.995552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.995552 (E_RNA) where: Base-Base interactions energy: -56.815 where: short stacking energy: -52.276 Base-Backbone interact. energy: 0.144 local terms energy: -78.325216 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -133.807342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.807342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.807342 (E_RNA) where: Base-Base interactions energy: -52.237 where: short stacking energy: -52.237 Base-Backbone interact. energy: -0.309 local terms energy: -81.260638 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -5.649 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -117.249810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.249810 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.271 local terms energy: -71.188904 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -0.043 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -119.037728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.037728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.037728 (E_RNA) where: Base-Base interactions energy: -48.714 where: short stacking energy: -38.699 Base-Backbone interact. energy: -0.350 local terms energy: -69.973246 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -9.127 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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -301.334026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.334026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.334026 (E_RNA) where: Base-Base interactions energy: -190.748 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.813 local terms energy: -109.773449 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -244.459305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.459305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.459305 (E_RNA) where: Base-Base interactions energy: -145.805 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.778 local terms energy: -97.876896 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -240.756188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.756188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.756188 (E_RNA) where: Base-Base interactions energy: -137.544 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.044 local terms energy: -103.168324 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -207.997899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.997899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.997899 (E_RNA) where: Base-Base interactions energy: -124.417 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.048 local terms energy: -83.532884 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -18.029 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -146.870873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.870873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.870873 (E_RNA) where: Base-Base interactions energy: -72.010 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.158 local terms energy: -74.702953 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -163.616417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.616417 (E_RNA) where: Base-Base interactions energy: -76.275 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.026 local terms energy: -87.315018 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -170.746994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.746994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.746994 (E_RNA) where: Base-Base interactions energy: -76.961 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.114 local terms energy: -93.671572 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -135.032010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.032010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.032010 (E_RNA) where: Base-Base interactions energy: -73.396 where: short stacking energy: -64.703 Base-Backbone interact. energy: -0.228 local terms energy: -61.408553 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -117.268585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.268585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.268585 (E_RNA) where: Base-Base interactions energy: -58.349 where: short stacking energy: -58.028 Base-Backbone interact. energy: -0.238 local terms energy: -58.681745 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -7.987 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -114.164439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.164439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.164439 (E_RNA) where: Base-Base interactions energy: -41.531 where: short stacking energy: -39.147 Base-Backbone interact. energy: -0.276 local terms energy: -72.358384 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -5.100 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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -292.646842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.646842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.646842 (E_RNA) where: Base-Base interactions energy: -182.838 where: short stacking energy: -117.644 Base-Backbone interact. energy: -0.016 local terms energy: -109.792189 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -29.715 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: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -239.068622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.068622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.068622 (E_RNA) where: Base-Base interactions energy: -141.930 where: short stacking energy: -91.109 Base-Backbone interact. energy: -1.077 local terms energy: -96.061671 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -207.799123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.799123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.799123 (E_RNA) where: Base-Base interactions energy: -123.105 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.032 local terms energy: -84.661955 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -217.423640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.423640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.423640 (E_RNA) where: Base-Base interactions energy: -117.334 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.058 local terms energy: -100.031636 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.674 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: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -170.124822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.124822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.124822 (E_RNA) where: Base-Base interactions energy: -82.887 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.015 local terms energy: -87.222430 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -147.715205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.715205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.715205 (E_RNA) where: Base-Base interactions energy: -65.824 where: short stacking energy: -60.896 Base-Backbone interact. energy: -0.214 local terms energy: -81.677571 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -134.979349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.979349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.979349 (E_RNA) where: Base-Base interactions energy: -61.173 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.586 local terms energy: -73.220094 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -9.539 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -157.610365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.610365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.610365 (E_RNA) where: Base-Base interactions energy: -82.272 where: short stacking energy: -59.778 Base-Backbone interact. energy: -0.021 local terms energy: -75.317357 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -10.011 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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -129.708149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.708149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.708149 (E_RNA) where: Base-Base interactions energy: -56.210 where: short stacking energy: -55.178 Base-Backbone interact. energy: 1.343 local terms energy: -74.841411 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -99.777677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.777677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.777677 (E_RNA) where: Base-Base interactions energy: -35.803 where: short stacking energy: -29.199 Base-Backbone interact. energy: -0.431 local terms energy: -63.543648 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -9.330 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: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -297.512045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.512045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.512045 (E_RNA) where: Base-Base interactions energy: -186.445 where: short stacking energy: -124.641 Base-Backbone interact. energy: -0.242 local terms energy: -110.825166 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -282.512579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.512579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.512579 (E_RNA) where: Base-Base interactions energy: -171.664 where: short stacking energy: -117.776 Base-Backbone interact. energy: -0.008 local terms energy: -110.840610 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -16.742 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: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -207.320553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.320553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.320553 (E_RNA) where: Base-Base interactions energy: -115.022 where: short stacking energy: -80.437 Base-Backbone interact. energy: -2.268 local terms energy: -90.030865 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -217.755713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.755713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.755713 (E_RNA) where: Base-Base interactions energy: -123.589 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.024 local terms energy: -94.142152 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -183.595122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.595122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.595122 (E_RNA) where: Base-Base interactions energy: -90.828 where: short stacking energy: -90.828 Base-Backbone interact. energy: -0.003 local terms energy: -92.764788 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -152.301527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.301527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.301527 (E_RNA) where: Base-Base interactions energy: -69.904 where: short stacking energy: -58.897 Base-Backbone interact. energy: -0.425 local terms energy: -81.971962 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -152.569467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.569467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.569467 (E_RNA) where: Base-Base interactions energy: -85.539 where: short stacking energy: -54.840 Base-Backbone interact. energy: -0.342 local terms energy: -66.687804 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -0.666 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -135.344089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.344089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.344089 (E_RNA) where: Base-Base interactions energy: -58.286 where: short stacking energy: -56.817 Base-Backbone interact. energy: -0.221 local terms energy: -76.836933 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -121.737588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.737588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.737588 (E_RNA) where: Base-Base interactions energy: -50.479 where: short stacking energy: -50.077 Base-Backbone interact. energy: -0.163 local terms energy: -71.095594 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -116.981874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.981874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.981874 (E_RNA) where: Base-Base interactions energy: -54.438 where: short stacking energy: -41.233 Base-Backbone interact. energy: 0.478 local terms energy: -63.021557 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -1.951 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -290.497608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.497608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.497608 (E_RNA) where: Base-Base interactions energy: -180.785 where: short stacking energy: -116.774 Base-Backbone interact. energy: -1.575 local terms energy: -108.137233 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -290.196697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.196697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.196697 (E_RNA) where: Base-Base interactions energy: -187.495 where: short stacking energy: -116.605 Base-Backbone interact. energy: -0.150 local terms energy: -102.551289 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -242.032454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.032454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.032454 (E_RNA) where: Base-Base interactions energy: -141.187 where: short stacking energy: -109.038 Base-Backbone interact. energy: -0.610 local terms energy: -100.235334 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -23.858 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: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -231.154233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.154233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.154233 (E_RNA) where: Base-Base interactions energy: -135.037 where: short stacking energy: -104.408 Base-Backbone interact. energy: -0.008 local terms energy: -96.109007 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -168.873753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.873753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.873753 (E_RNA) where: Base-Base interactions energy: -75.410 where: short stacking energy: -64.247 Base-Backbone interact. energy: -0.014 local terms energy: -93.449444 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -13.808 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: 462 Temperature: 1.150000 Total energy: -175.362550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.362550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.362550 (E_RNA) where: Base-Base interactions energy: -84.560 where: short stacking energy: -84.560 Base-Backbone interact. energy: -0.395 local terms energy: -90.407620 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -20.234 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: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -134.207898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.207898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.207898 (E_RNA) where: Base-Base interactions energy: -67.320 where: short stacking energy: -53.925 Base-Backbone interact. energy: -0.304 local terms energy: -66.583737 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -5.935 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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -134.430462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.430462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.430462 (E_RNA) where: Base-Base interactions energy: -75.546 where: short stacking energy: -50.460 Base-Backbone interact. energy: -1.985 local terms energy: -56.899601 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -127.485182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.485182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.485182 (E_RNA) where: Base-Base interactions energy: -65.872 where: short stacking energy: -51.085 Base-Backbone interact. energy: 0.438 local terms energy: -62.051701 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -120.722673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.722673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.722673 (E_RNA) where: Base-Base interactions energy: -50.863 where: short stacking energy: -47.511 Base-Backbone interact. energy: -0.199 local terms energy: -69.660892 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -292.272784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.272784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.272784 (E_RNA) where: Base-Base interactions energy: -180.831 where: short stacking energy: -122.894 Base-Backbone interact. energy: -1.080 local terms energy: -110.362383 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -278.529102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.529102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.529102 (E_RNA) where: Base-Base interactions energy: -173.119 where: short stacking energy: -98.919 Base-Backbone interact. energy: -1.613 local terms energy: -103.796895 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -23.104 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -233.641941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.641941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.641941 (E_RNA) where: Base-Base interactions energy: -133.079 where: short stacking energy: -95.777 Base-Backbone interact. energy: -0.093 local terms energy: -100.469860 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -21.963 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -179.257874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.257874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.257874 (E_RNA) where: Base-Base interactions energy: -92.751 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.219 local terms energy: -86.287288 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -219.200481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.200481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.200481 (E_RNA) where: Base-Base interactions energy: -121.814 where: short stacking energy: -85.908 Base-Backbone interact. energy: -1.363 local terms energy: -96.023602 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -159.506681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.506681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.506681 (E_RNA) where: Base-Base interactions energy: -78.476 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.104 local terms energy: -80.927257 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -16.232 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: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -163.979379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.979379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.979379 (E_RNA) where: Base-Base interactions energy: -83.850 where: short stacking energy: -70.312 Base-Backbone interact. energy: 0.945 local terms energy: -81.074683 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -12.331 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: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -123.507580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.507580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.507580 (E_RNA) where: Base-Base interactions energy: -45.050 where: short stacking energy: -37.778 Base-Backbone interact. energy: -0.021 local terms energy: -78.437083 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -126.435398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.435398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.435398 (E_RNA) where: Base-Base interactions energy: -54.835 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.154 local terms energy: -71.446643 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -115.418175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.418175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.418175 (E_RNA) where: Base-Base interactions energy: -51.893 where: short stacking energy: -51.623 Base-Backbone interact. energy: -0.275 local terms energy: -63.250674 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -297.587367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.587367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.587367 (E_RNA) where: Base-Base interactions energy: -187.894 where: short stacking energy: -100.842 Base-Backbone interact. energy: -2.159 local terms energy: -107.534065 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -279.670376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.670376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.670376 (E_RNA) where: Base-Base interactions energy: -177.062 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.751 local terms energy: -101.857024 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -235.256353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.256353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.256353 (E_RNA) where: Base-Base interactions energy: -135.231 where: short stacking energy: -98.003 Base-Backbone interact. energy: -0.522 local terms energy: -99.503090 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -193.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.711375 (E_RNA) where: Base-Base interactions energy: -98.352 where: short stacking energy: -84.876 Base-Backbone interact. energy: 0.278 local terms energy: -95.637712 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -18.393 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -173.751440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.751440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.751440 (E_RNA) where: Base-Base interactions energy: -88.539 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.211 local terms energy: -85.001174 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -16.756 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: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -204.417125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.417125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.417125 (E_RNA) where: Base-Base interactions energy: -112.795 where: short stacking energy: -86.587 Base-Backbone interact. energy: -0.342 local terms energy: -91.280453 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -140.746971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.746971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.746971 (E_RNA) where: Base-Base interactions energy: -65.876 where: short stacking energy: -59.830 Base-Backbone interact. energy: -0.060 local terms energy: -74.811064 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -7.994 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -120.886580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.886580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.886580 (E_RNA) where: Base-Base interactions energy: -56.735 where: short stacking energy: -44.292 Base-Backbone interact. energy: -0.608 local terms energy: -63.543029 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -10.244 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -118.723043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.723043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.723043 (E_RNA) where: Base-Base interactions energy: -42.872 where: short stacking energy: -38.473 Base-Backbone interact. energy: -1.622 local terms energy: -74.229810 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -109.008825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.008825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.008825 (E_RNA) where: Base-Base interactions energy: -39.362 where: short stacking energy: -38.850 Base-Backbone interact. energy: 0.304 local terms energy: -69.951473 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: 0.608 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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -298.263009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.263009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.263009 (E_RNA) where: Base-Base interactions energy: -191.168 where: short stacking energy: -111.931 Base-Backbone interact. energy: -1.067 local terms energy: -106.027861 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -30.774 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -271.240503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.240503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.240503 (E_RNA) where: Base-Base interactions energy: -172.959 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.204 local terms energy: -98.077226 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -223.166482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.166482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.166482 (E_RNA) where: Base-Base interactions energy: -125.804 where: short stacking energy: -86.150 Base-Backbone interact. energy: -1.541 local terms energy: -95.821485 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -184.764519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.764519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.764519 (E_RNA) where: Base-Base interactions energy: -91.147 where: short stacking energy: -78.855 Base-Backbone interact. energy: 0.586 local terms energy: -94.203479 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -16.167 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -176.910979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.910979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.910979 (E_RNA) where: Base-Base interactions energy: -86.218 where: short stacking energy: -85.000 Base-Backbone interact. energy: 1.919 local terms energy: -92.612085 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -190.043287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.043287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.043287 (E_RNA) where: Base-Base interactions energy: -91.136 where: short stacking energy: -63.395 Base-Backbone interact. energy: -0.844 local terms energy: -98.063590 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -158.951744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.951744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.951744 (E_RNA) where: Base-Base interactions energy: -82.495 where: short stacking energy: -56.628 Base-Backbone interact. energy: -0.078 local terms energy: -76.379374 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -9.669 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -138.848024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.848024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.848024 (E_RNA) where: Base-Base interactions energy: -68.804 where: short stacking energy: -68.804 Base-Backbone interact. energy: -0.248 local terms energy: -69.795721 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -16.308 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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -120.043609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.043609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.043609 (E_RNA) where: Base-Base interactions energy: -61.398 where: short stacking energy: -58.180 Base-Backbone interact. energy: 0.245 local terms energy: -58.890601 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -2.354 tors. eta vs tors. theta energy: -7.643 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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -119.456264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.456264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.456264 (E_RNA) where: Base-Base interactions energy: -46.629 where: short stacking energy: -46.629 Base-Backbone interact. energy: -0.140 local terms energy: -72.686966 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -299.074909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.074909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.074909 (E_RNA) where: Base-Base interactions energy: -192.400 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.697 local terms energy: -105.978152 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -282.823609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.823609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.823609 (E_RNA) where: Base-Base interactions energy: -169.701 where: short stacking energy: -116.258 Base-Backbone interact. energy: -0.109 local terms energy: -113.013755 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -236.927325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.927325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.927325 (E_RNA) where: Base-Base interactions energy: -133.096 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.073 local terms energy: -103.757896 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -16.968 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -201.312488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.312488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.312488 (E_RNA) where: Base-Base interactions energy: -118.109 where: short stacking energy: -79.855 Base-Backbone interact. energy: 0.208 local terms energy: -83.410950 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -16.237 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: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -189.056705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.056705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.056705 (E_RNA) where: Base-Base interactions energy: -107.412 where: short stacking energy: -106.855 Base-Backbone interact. energy: 0.679 local terms energy: -82.323943 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -178.090202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.090202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.090202 (E_RNA) where: Base-Base interactions energy: -91.806 where: short stacking energy: -67.063 Base-Backbone interact. energy: -2.031 local terms energy: -84.253757 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -173.068974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.068974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.068974 (E_RNA) where: Base-Base interactions energy: -92.234 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.394 local terms energy: -80.441499 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -131.019252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.019252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.019252 (E_RNA) where: Base-Base interactions energy: -60.930 where: short stacking energy: -49.173 Base-Backbone interact. energy: -1.030 local terms energy: -69.058777 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -125.479758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.479758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.479758 (E_RNA) where: Base-Base interactions energy: -56.715 where: short stacking energy: -39.982 Base-Backbone interact. energy: 1.542 local terms energy: -70.307201 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: 0.311 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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -115.927607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.927607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.927607 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -43.303 Base-Backbone interact. energy: 0.177 local terms energy: -66.104309 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -3.905 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: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -295.689145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.689145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.689145 (E_RNA) where: Base-Base interactions energy: -185.322 where: short stacking energy: -122.724 Base-Backbone interact. energy: -0.122 local terms energy: -110.245788 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -278.731051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.731051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.731051 (E_RNA) where: Base-Base interactions energy: -173.876 where: short stacking energy: -106.357 Base-Backbone interact. energy: -0.097 local terms energy: -104.758198 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -17.622 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -229.153613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.153613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.153613 (E_RNA) where: Base-Base interactions energy: -133.441 where: short stacking energy: -100.382 Base-Backbone interact. energy: -0.114 local terms energy: -95.598512 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -200.128206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.128206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.128206 (E_RNA) where: Base-Base interactions energy: -122.060 where: short stacking energy: -74.207 Base-Backbone interact. energy: -0.014 local terms energy: -78.054368 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -10.354 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -147.887663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.887663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.887663 (E_RNA) where: Base-Base interactions energy: -71.703 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.153 local terms energy: -76.031431 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -9.306 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: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -188.957264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.957264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.957264 (E_RNA) where: Base-Base interactions energy: -114.004 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.462 local terms energy: -74.491171 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -17.784 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -148.802088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.802088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.802088 (E_RNA) where: Base-Base interactions energy: -74.377 where: short stacking energy: -70.552 Base-Backbone interact. energy: 6.596 local terms energy: -81.021230 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -140.294509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.294509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.294509 (E_RNA) where: Base-Base interactions energy: -63.842 where: short stacking energy: -63.645 Base-Backbone interact. energy: 0.232 local terms energy: -76.684633 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -13.539 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -155.727970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.727970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.727970 (E_RNA) where: Base-Base interactions energy: -77.462 where: short stacking energy: -65.282 Base-Backbone interact. energy: -0.948 local terms energy: -77.317691 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -113.369850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.369850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.369850 (E_RNA) where: Base-Base interactions energy: -56.475 where: short stacking energy: -51.411 Base-Backbone interact. energy: 1.350 local terms energy: -58.245393 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: 1.384 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -285.509156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.509156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.509156 (E_RNA) where: Base-Base interactions energy: -180.424 where: short stacking energy: -120.496 Base-Backbone interact. energy: -0.288 local terms energy: -104.797604 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -33.038 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -289.502779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.502779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.502779 (E_RNA) where: Base-Base interactions energy: -184.377 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.046 local terms energy: -105.079729 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -31.508 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -196.290950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.290950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.290950 (E_RNA) where: Base-Base interactions energy: -117.632 where: short stacking energy: -81.564 Base-Backbone interact. energy: -1.062 local terms energy: -77.596908 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -238.158977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.158977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.158977 (E_RNA) where: Base-Base interactions energy: -140.649 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.069 local terms energy: -97.440785 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -211.829356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.829356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.829356 (E_RNA) where: Base-Base interactions energy: -125.319 where: short stacking energy: -90.884 Base-Backbone interact. energy: -0.667 local terms energy: -85.843883 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -4.030 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -160.802933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.802933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.802933 (E_RNA) where: Base-Base interactions energy: -72.304 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.290 local terms energy: -88.209402 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -15.403 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -141.939527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.939527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.939527 (E_RNA) where: Base-Base interactions energy: -67.702 where: short stacking energy: -64.896 Base-Backbone interact. energy: -0.332 local terms energy: -73.905372 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -122.471493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.471493 (E_RNA) where: Base-Base interactions energy: -52.894 where: short stacking energy: -51.482 Base-Backbone interact. energy: -0.111 local terms energy: -69.465773 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -121.514884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.514884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.514884 (E_RNA) where: Base-Base interactions energy: -50.109 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.219 local terms energy: -71.186565 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -13.577 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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -134.909385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.909385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.909385 (E_RNA) where: Base-Base interactions energy: -62.697 where: short stacking energy: -52.884 Base-Backbone interact. energy: -0.026 local terms energy: -72.186948 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -297.224207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.224207 (E_RNA) where: Base-Base interactions energy: -185.356 where: short stacking energy: -121.165 Base-Backbone interact. energy: -1.268 local terms energy: -110.600102 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -31.124 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -278.385406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.385406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.385406 (E_RNA) where: Base-Base interactions energy: -168.318 where: short stacking energy: -102.567 Base-Backbone interact. energy: -1.057 local terms energy: -109.011163 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -24.073 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -203.486262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.486262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.486262 (E_RNA) where: Base-Base interactions energy: -103.587 where: short stacking energy: -90.573 Base-Backbone interact. energy: 0.134 local terms energy: -100.033048 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -11.662 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: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -248.920648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.920648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.920648 (E_RNA) where: Base-Base interactions energy: -148.219 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.014 local terms energy: -100.687252 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -23.664 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -220.227827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.227827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.227827 (E_RNA) where: Base-Base interactions energy: -124.768 where: short stacking energy: -90.919 Base-Backbone interact. energy: -0.566 local terms energy: -94.893266 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -25.717 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: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -165.351394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.351394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.351394 (E_RNA) where: Base-Base interactions energy: -95.015 where: short stacking energy: -84.530 Base-Backbone interact. energy: 3.037 local terms energy: -73.373563 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -134.925043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.925043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.925043 (E_RNA) where: Base-Base interactions energy: -65.332 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.548 local terms energy: -69.045455 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -133.177218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.177218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.177218 (E_RNA) where: Base-Base interactions energy: -63.366 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.158 local terms energy: -69.652828 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -123.573652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.573652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.573652 (E_RNA) where: Base-Base interactions energy: -52.468 where: short stacking energy: -45.228 Base-Backbone interact. energy: -0.392 local terms energy: -70.714114 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -108.067207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.067207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.067207 (E_RNA) where: Base-Base interactions energy: -42.970 where: short stacking energy: -42.516 Base-Backbone interact. energy: -0.132 local terms energy: -64.965646 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -4.228 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: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -292.621958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.621958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.621958 (E_RNA) where: Base-Base interactions energy: -179.401 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.456 local terms energy: -112.765744 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -296.309517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.309517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.309517 (E_RNA) where: Base-Base interactions energy: -185.358 where: short stacking energy: -123.675 Base-Backbone interact. energy: -0.000 local terms energy: -110.951264 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -258.039996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.039996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.039996 (E_RNA) where: Base-Base interactions energy: -155.430 where: short stacking energy: -105.376 Base-Backbone interact. energy: -0.727 local terms energy: -101.883665 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -26.503 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -196.874777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.874777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.874777 (E_RNA) where: Base-Base interactions energy: -110.289 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.114 local terms energy: -86.471595 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -158.345029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.345029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.345029 (E_RNA) where: Base-Base interactions energy: -70.468 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.175 local terms energy: -87.702040 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -13.212 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -206.100075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.100075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.100075 (E_RNA) where: Base-Base interactions energy: -120.572 where: short stacking energy: -66.316 Base-Backbone interact. energy: -0.352 local terms energy: -85.176109 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -171.251443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.251443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.251443 (E_RNA) where: Base-Base interactions energy: -80.725 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.018 local terms energy: -90.508465 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -141.274801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.274801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.274801 (E_RNA) where: Base-Base interactions energy: -78.935 where: short stacking energy: -57.215 Base-Backbone interact. energy: 3.426 local terms energy: -65.765674 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -162.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.025208 (E_RNA) where: Base-Base interactions energy: -83.363 where: short stacking energy: -52.201 Base-Backbone interact. energy: -0.042 local terms energy: -78.620845 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -109.653553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.653553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.653553 (E_RNA) where: Base-Base interactions energy: -44.271 where: short stacking energy: -41.738 Base-Backbone interact. energy: 3.822 local terms energy: -69.204620 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -293.058789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.058789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.058789 (E_RNA) where: Base-Base interactions energy: -181.086 where: short stacking energy: -107.772 Base-Backbone interact. energy: -0.783 local terms energy: -111.189166 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -29.276 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: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -281.853795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.853795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.853795 (E_RNA) where: Base-Base interactions energy: -174.356 where: short stacking energy: -111.465 Base-Backbone interact. energy: -0.001 local terms energy: -107.496294 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -28.500 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -233.461156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.461156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461156 (E_RNA) where: Base-Base interactions energy: -133.726 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.107 local terms energy: -99.627776 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -21.244 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: 471 Temperature: 1.050000 Total energy: -191.668387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.668387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.668387 (E_RNA) where: Base-Base interactions energy: -94.480 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.008 local terms energy: -97.180340 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -184.900646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.900646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.900646 (E_RNA) where: Base-Base interactions energy: -101.427 where: short stacking energy: -86.693 Base-Backbone interact. energy: -0.959 local terms energy: -82.514829 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -17.069 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -208.622311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.622311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.622311 (E_RNA) where: Base-Base interactions energy: -128.088 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.031 local terms energy: -80.503562 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -13.838 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -159.995792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.995792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.995792 (E_RNA) where: Base-Base interactions energy: -75.649 where: short stacking energy: -66.244 Base-Backbone interact. energy: -0.207 local terms energy: -84.139702 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -178.157121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.157121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.157121 (E_RNA) where: Base-Base interactions energy: -95.678 where: short stacking energy: -67.158 Base-Backbone interact. energy: -0.570 local terms energy: -81.908781 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -12.473 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: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -138.770026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.770026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.770026 (E_RNA) where: Base-Base interactions energy: -65.470 where: short stacking energy: -52.200 Base-Backbone interact. energy: -1.145 local terms energy: -72.155756 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -9.150 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: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -126.905980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.905980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.905980 (E_RNA) where: Base-Base interactions energy: -57.730 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.753 local terms energy: -68.423482 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -294.092718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.092718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.092718 (E_RNA) where: Base-Base interactions energy: -183.612 where: short stacking energy: -112.437 Base-Backbone interact. energy: -0.039 local terms energy: -110.441161 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -276.306325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.306325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.306325 (E_RNA) where: Base-Base interactions energy: -175.301 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.425 local terms energy: -100.580837 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -21.804 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -248.529017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.529017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.529017 (E_RNA) where: Base-Base interactions energy: -156.857 where: short stacking energy: -102.282 Base-Backbone interact. energy: -0.426 local terms energy: -91.246158 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -24.710 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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -183.285376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.285376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.285376 (E_RNA) where: Base-Base interactions energy: -92.698 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.111 local terms energy: -90.476167 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -19.465 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: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -225.298392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.298392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.298392 (E_RNA) where: Base-Base interactions energy: -129.117 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.168 local terms energy: -96.013228 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -170.250603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.250603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.250603 (E_RNA) where: Base-Base interactions energy: -89.795 where: short stacking energy: -80.562 Base-Backbone interact. energy: -0.153 local terms energy: -80.302725 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -176.447639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.447639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.447639 (E_RNA) where: Base-Base interactions energy: -98.399 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.500 local terms energy: -77.547958 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -16.073 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: 472 Temperature: 1.250000 Total energy: -140.669855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.669855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.669855 (E_RNA) where: Base-Base interactions energy: -69.805 where: short stacking energy: -55.054 Base-Backbone interact. energy: -0.123 local terms energy: -70.741350 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -114.929962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.929962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.929962 (E_RNA) where: Base-Base interactions energy: -45.660 where: short stacking energy: -45.489 Base-Backbone interact. energy: -0.050 local terms energy: -69.219449 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -6.895 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: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -110.016737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.016737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.016737 (E_RNA) where: Base-Base interactions energy: -45.767 where: short stacking energy: -44.822 Base-Backbone interact. energy: -0.176 local terms energy: -64.073494 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -291.836929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.836929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.836929 (E_RNA) where: Base-Base interactions energy: -192.065 where: short stacking energy: -112.219 Base-Backbone interact. energy: -0.577 local terms energy: -99.194180 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -280.007204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.007204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.007204 (E_RNA) where: Base-Base interactions energy: -171.963 where: short stacking energy: -98.209 Base-Backbone interact. energy: -1.569 local terms energy: -106.475142 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -253.670133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.670133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.670133 (E_RNA) where: Base-Base interactions energy: -149.198 where: short stacking energy: -88.850 Base-Backbone interact. energy: 0.268 local terms energy: -104.740089 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -213.653055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.653055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.653055 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -90.427 Base-Backbone interact. energy: -0.195 local terms energy: -90.992373 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -16.750 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -179.801059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.801059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.801059 (E_RNA) where: Base-Base interactions energy: -83.782 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.003 local terms energy: -96.016467 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -176.058478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.058478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.058478 (E_RNA) where: Base-Base interactions energy: -103.099 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.264 local terms energy: -72.696079 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -158.252119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.252119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.252119 (E_RNA) where: Base-Base interactions energy: -76.328 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.339 local terms energy: -81.584881 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -132.159166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.159166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.159166 (E_RNA) where: Base-Base interactions energy: -57.960 where: short stacking energy: -53.439 Base-Backbone interact. energy: -0.662 local terms energy: -73.537432 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -10.664 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -116.747171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.747171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.747171 (E_RNA) where: Base-Base interactions energy: -46.744 where: short stacking energy: -45.862 Base-Backbone interact. energy: -0.542 local terms energy: -69.460791 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -101.504431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.504431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.504431 (E_RNA) where: Base-Base interactions energy: -34.705 where: short stacking energy: -33.409 Base-Backbone interact. energy: -0.115 local terms energy: -66.683730 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -15.512 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -297.561993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.561993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.561993 (E_RNA) where: Base-Base interactions energy: -190.067 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.400 local terms energy: -107.094926 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -23.363 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -271.299388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.299388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.299388 (E_RNA) where: Base-Base interactions energy: -180.311 where: short stacking energy: -99.975 Base-Backbone interact. energy: -0.331 local terms energy: -90.657163 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -220.121990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.121990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.121990 (E_RNA) where: Base-Base interactions energy: -129.579 where: short stacking energy: -87.441 Base-Backbone interact. energy: -0.585 local terms energy: -89.958014 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -214.794757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.794757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.794757 (E_RNA) where: Base-Base interactions energy: -129.389 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.438 local terms energy: -84.968397 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -20.205 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -221.610209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.610209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.610209 (E_RNA) where: Base-Base interactions energy: -123.114 where: short stacking energy: -74.881 Base-Backbone interact. energy: -0.571 local terms energy: -97.925977 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -143.817834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.817834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.817834 (E_RNA) where: Base-Base interactions energy: -72.582 where: short stacking energy: -57.041 Base-Backbone interact. energy: 0.095 local terms energy: -71.331313 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -158.075600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.075600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.075600 (E_RNA) where: Base-Base interactions energy: -81.196 where: short stacking energy: -64.817 Base-Backbone interact. energy: -0.061 local terms energy: -76.818927 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -140.722377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.722377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.722377 (E_RNA) where: Base-Base interactions energy: -74.077 where: short stacking energy: -61.917 Base-Backbone interact. energy: -1.069 local terms energy: -65.576357 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -129.076841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.076841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.076841 (E_RNA) where: Base-Base interactions energy: -69.709 where: short stacking energy: -61.040 Base-Backbone interact. energy: 2.266 local terms energy: -61.632918 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -121.572552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.572552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.572552 (E_RNA) where: Base-Base interactions energy: -50.659 where: short stacking energy: -50.659 Base-Backbone interact. energy: -0.405 local terms energy: -70.509455 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -7.179 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -304.033823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.033823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.033823 (E_RNA) where: Base-Base interactions energy: -191.558 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.410 local terms energy: -112.065647 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -29.719 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: 475 Temperature: 0.950000 Total energy: -234.952777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.952777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.952777 (E_RNA) where: Base-Base interactions energy: -140.131 where: short stacking energy: -105.162 Base-Backbone interact. energy: -0.475 local terms energy: -94.346569 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -238.324383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.324383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.324383 (E_RNA) where: Base-Base interactions energy: -142.781 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.214 local terms energy: -95.329404 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -23.289 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -220.301083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.301083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.301083 (E_RNA) where: Base-Base interactions energy: -118.824 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.592 local terms energy: -100.885162 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -204.613796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.613796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.613796 (E_RNA) where: Base-Base interactions energy: -118.956 where: short stacking energy: -87.273 Base-Backbone interact. energy: -0.133 local terms energy: -85.525107 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -20.223 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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -159.836884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.836884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.836884 (E_RNA) where: Base-Base interactions energy: -75.833 where: short stacking energy: -63.048 Base-Backbone interact. energy: 0.439 local terms energy: -84.443256 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -11.931 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: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -134.712933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.712933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.712933 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -58.413 Base-Backbone interact. energy: -0.869 local terms energy: -63.121016 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -148.132732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.132732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.132732 (E_RNA) where: Base-Base interactions energy: -69.070 where: short stacking energy: -57.594 Base-Backbone interact. energy: 0.630 local terms energy: -79.692437 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -9.224 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: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -131.729320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.729320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.729320 (E_RNA) where: Base-Base interactions energy: -54.462 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.220 local terms energy: -77.047568 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -109.215858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.215858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.215858 (E_RNA) where: Base-Base interactions energy: -43.901 where: short stacking energy: -33.997 Base-Backbone interact. energy: -0.630 local terms energy: -64.684739 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.310 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: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -288.763794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.763794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.763794 (E_RNA) where: Base-Base interactions energy: -186.905 where: short stacking energy: -113.016 Base-Backbone interact. energy: -0.068 local terms energy: -101.790286 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -244.453752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.453752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.453752 (E_RNA) where: Base-Base interactions energy: -140.378 where: short stacking energy: -96.504 Base-Backbone interact. energy: -0.368 local terms energy: -103.707235 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -15.670 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: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -200.554497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.554497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.554497 (E_RNA) where: Base-Base interactions energy: -118.048 where: short stacking energy: -84.856 Base-Backbone interact. energy: -0.276 local terms energy: -82.229847 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -11.380 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -226.367818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.367818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.367818 (E_RNA) where: Base-Base interactions energy: -133.841 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.098 local terms energy: -92.428886 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -20.888 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: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -216.769372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.769372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.769372 (E_RNA) where: Base-Base interactions energy: -123.149 where: short stacking energy: -88.337 Base-Backbone interact. energy: -0.101 local terms energy: -93.518707 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -175.312283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.312283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.312283 (E_RNA) where: Base-Base interactions energy: -84.404 where: short stacking energy: -71.677 Base-Backbone interact. energy: -0.048 local terms energy: -90.860495 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -13.879 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: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -124.926426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.926426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.926426 (E_RNA) where: Base-Base interactions energy: -61.585 where: short stacking energy: -50.363 Base-Backbone interact. energy: 0.172 local terms energy: -63.512515 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -139.781602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.781602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.781602 (E_RNA) where: Base-Base interactions energy: -59.848 where: short stacking energy: -45.473 Base-Backbone interact. energy: -0.657 local terms energy: -79.276713 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -5.870 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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -130.675690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.675690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.675690 (E_RNA) where: Base-Base interactions energy: -54.665 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.048 local terms energy: -75.962706 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -114.012755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.012755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.012755 (E_RNA) where: Base-Base interactions energy: -43.200 where: short stacking energy: -37.394 Base-Backbone interact. energy: 1.098 local terms energy: -71.909860 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -305.634003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.634003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.634003 (E_RNA) where: Base-Base interactions energy: -191.423 where: short stacking energy: -118.121 Base-Backbone interact. energy: -1.384 local terms energy: -112.827001 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -242.552339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.552339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.552339 (E_RNA) where: Base-Base interactions energy: -147.730 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.708 local terms energy: -94.114732 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -18.973 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -245.204489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.204489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.204489 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.206 local terms energy: -96.253718 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -204.755608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.755608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.755608 (E_RNA) where: Base-Base interactions energy: -121.930 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.365 local terms energy: -82.460385 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -17.808 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -205.204236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.204236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.204236 (E_RNA) where: Base-Base interactions energy: -123.558 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.111 local terms energy: -81.534584 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -180.071015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.071015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.071015 (E_RNA) where: Base-Base interactions energy: -93.965 where: short stacking energy: -65.347 Base-Backbone interact. energy: -0.014 local terms energy: -86.092527 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -159.126277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.126277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.126277 (E_RNA) where: Base-Base interactions energy: -73.999 where: short stacking energy: -69.566 Base-Backbone interact. energy: -0.292 local terms energy: -84.834866 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -129.588686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.588686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.588686 (E_RNA) where: Base-Base interactions energy: -59.996 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.121 local terms energy: -69.471871 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -123.486785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.486785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.486785 (E_RNA) where: Base-Base interactions energy: -53.447 where: short stacking energy: -51.641 Base-Backbone interact. energy: -0.239 local terms energy: -69.801181 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -7.258 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: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -123.018832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.018832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.018832 (E_RNA) where: Base-Base interactions energy: -59.516 where: short stacking energy: -59.516 Base-Backbone interact. energy: -0.234 local terms energy: -63.269016 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -10.231 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: 478 Temperature: 0.900000 Total energy: -298.844124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.844124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.844124 (E_RNA) where: Base-Base interactions energy: -191.047 where: short stacking energy: -118.417 Base-Backbone interact. energy: -0.690 local terms energy: -107.106811 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -246.216102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.216102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.216102 (E_RNA) where: Base-Base interactions energy: -158.476 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.512 local terms energy: -87.227605 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -12.676 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: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -222.703450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.703450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.703450 (E_RNA) where: Base-Base interactions energy: -123.496 where: short stacking energy: -93.998 Base-Backbone interact. energy: -0.666 local terms energy: -98.541917 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -197.557139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.557139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.557139 (E_RNA) where: Base-Base interactions energy: -119.472 where: short stacking energy: -82.599 Base-Backbone interact. energy: -0.770 local terms energy: -77.314652 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -16.332 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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -199.466054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.466054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.466054 (E_RNA) where: Base-Base interactions energy: -115.911 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.632 local terms energy: -82.923264 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -12.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -152.455493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.455493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.455493 (E_RNA) where: Base-Base interactions energy: -72.981 where: short stacking energy: -68.377 Base-Backbone interact. energy: -0.259 local terms energy: -79.215219 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -13.159 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -130.458869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.458869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.458869 (E_RNA) where: Base-Base interactions energy: -48.241 where: short stacking energy: -48.241 Base-Backbone interact. energy: -0.496 local terms energy: -81.721286 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -153.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.772369 (E_RNA) where: Base-Base interactions energy: -74.772 where: short stacking energy: -59.064 Base-Backbone interact. energy: -1.649 local terms energy: -77.351351 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.962 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -118.991953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991953 (E_RNA) where: Base-Base interactions energy: -54.517 where: short stacking energy: -46.585 Base-Backbone interact. energy: -1.140 local terms energy: -63.334521 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -119.604753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.604753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.604753 (E_RNA) where: Base-Base interactions energy: -49.119 where: short stacking energy: -43.861 Base-Backbone interact. energy: -0.228 local terms energy: -70.258521 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -5.884 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: 479 Temperature: 0.900000 Total energy: -300.207980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.207980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.207980 (E_RNA) where: Base-Base interactions energy: -190.552 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.443 local terms energy: -109.213044 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -249.448137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.448137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.448137 (E_RNA) where: Base-Base interactions energy: -153.464 where: short stacking energy: -102.389 Base-Backbone interact. energy: 1.211 local terms energy: -97.195750 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -213.375565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.375565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.375565 (E_RNA) where: Base-Base interactions energy: -116.858 where: short stacking energy: -92.192 Base-Backbone interact. energy: -1.627 local terms energy: -94.891380 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -235.976855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.976855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.976855 (E_RNA) where: Base-Base interactions energy: -140.289 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.815 local terms energy: -94.872752 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -18.557 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -222.995083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.995083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.995083 (E_RNA) where: Base-Base interactions energy: -126.696 where: short stacking energy: -93.230 Base-Backbone interact. energy: -2.337 local terms energy: -93.962148 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -20.361 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -163.227053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.227053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.227053 (E_RNA) where: Base-Base interactions energy: -78.137 where: short stacking energy: -78.137 Base-Backbone interact. energy: -0.028 local terms energy: -85.061555 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -142.642120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.642120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.642120 (E_RNA) where: Base-Base interactions energy: -62.101 where: short stacking energy: -58.729 Base-Backbone interact. energy: -0.235 local terms energy: -80.306300 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -132.913583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.913583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.913583 (E_RNA) where: Base-Base interactions energy: -57.893 where: short stacking energy: -57.893 Base-Backbone interact. energy: -0.289 local terms energy: -74.731493 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -126.953506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.953506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.953506 (E_RNA) where: Base-Base interactions energy: -50.816 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.393 local terms energy: -75.744197 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -107.114397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.114397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.114397 (E_RNA) where: Base-Base interactions energy: -41.499 where: short stacking energy: -37.831 Base-Backbone interact. energy: 0.009 local terms energy: -65.625131 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: 4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -298.643275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.643275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.643275 (E_RNA) where: Base-Base interactions energy: -183.538 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.507 local terms energy: -114.597658 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -245.830092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.830092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.830092 (E_RNA) where: Base-Base interactions energy: -148.331 where: short stacking energy: -101.173 Base-Backbone interact. energy: -0.239 local terms energy: -97.260071 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -234.651169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.651169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.651169 (E_RNA) where: Base-Base interactions energy: -137.215 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.020 local terms energy: -97.416830 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -22.735 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: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -221.016388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.016388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.016388 (E_RNA) where: Base-Base interactions energy: -125.215 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.647 local terms energy: -95.154727 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -16.992 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -204.798349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.798349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.798349 (E_RNA) where: Base-Base interactions energy: -111.345 where: short stacking energy: -86.947 Base-Backbone interact. energy: -0.177 local terms energy: -93.276371 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -163.898629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.898629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.898629 (E_RNA) where: Base-Base interactions energy: -92.751 where: short stacking energy: -69.212 Base-Backbone interact. energy: -0.347 local terms energy: -70.800823 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -9.042 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -151.848005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.848005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.848005 (E_RNA) where: Base-Base interactions energy: -75.633 where: short stacking energy: -61.769 Base-Backbone interact. energy: 0.372 local terms energy: -76.587499 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -11.739 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: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -139.905745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.905745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.905745 (E_RNA) where: Base-Base interactions energy: -58.700 where: short stacking energy: -49.502 Base-Backbone interact. energy: 2.878 local terms energy: -84.083111 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -143.171382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.171382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.171382 (E_RNA) where: Base-Base interactions energy: -72.677 where: short stacking energy: -57.424 Base-Backbone interact. energy: -0.981 local terms energy: -69.514245 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -103.814929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.814929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.814929 (E_RNA) where: Base-Base interactions energy: -38.246 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.285 local terms energy: -65.284044 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -1.394 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: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -314.900063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.900063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.900063 (E_RNA) where: Base-Base interactions energy: -198.591 where: short stacking energy: -130.357 Base-Backbone interact. energy: -0.000 local terms energy: -116.308628 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -250.987034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.987034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.987034 (E_RNA) where: Base-Base interactions energy: -141.871 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.178 local terms energy: -108.937210 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -241.727062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.727062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.727062 (E_RNA) where: Base-Base interactions energy: -144.222 where: short stacking energy: -99.894 Base-Backbone interact. energy: 0.168 local terms energy: -97.672985 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -222.965872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.965872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.965872 (E_RNA) where: Base-Base interactions energy: -130.200 where: short stacking energy: -93.155 Base-Backbone interact. energy: -0.059 local terms energy: -92.707027 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -205.162041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.162041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.162041 (E_RNA) where: Base-Base interactions energy: -114.706 where: short stacking energy: -80.518 Base-Backbone interact. energy: -0.003 local terms energy: -90.453516 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -17.649 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: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -142.521411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.521411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.521411 (E_RNA) where: Base-Base interactions energy: -74.432 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.129 local terms energy: -67.960084 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -140.793752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.793752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.793752 (E_RNA) where: Base-Base interactions energy: -75.469 where: short stacking energy: -56.762 Base-Backbone interact. energy: -0.925 local terms energy: -64.400404 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -133.937550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.937550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.937550 (E_RNA) where: Base-Base interactions energy: -63.610 where: short stacking energy: -63.510 Base-Backbone interact. energy: -0.823 local terms energy: -69.504488 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -8.829 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -133.752565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.752565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.752565 (E_RNA) where: Base-Base interactions energy: -74.047 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.769 local terms energy: -58.936656 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -7.809 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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -126.307212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.307212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.307212 (E_RNA) where: Base-Base interactions energy: -57.523 where: short stacking energy: -53.402 Base-Backbone interact. energy: 2.650 local terms energy: -71.434038 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -8.892 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: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -303.239908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.239908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.239908 (E_RNA) where: Base-Base interactions energy: -191.127 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.003 local terms energy: -112.109814 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -261.810130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.810130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.810130 (E_RNA) where: Base-Base interactions energy: -160.439 where: short stacking energy: -110.502 Base-Backbone interact. energy: -1.384 local terms energy: -99.986573 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -226.599639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.599639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.599639 (E_RNA) where: Base-Base interactions energy: -129.202 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.362 local terms energy: -97.035585 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -222.126574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.126574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.126574 (E_RNA) where: Base-Base interactions energy: -124.902 where: short stacking energy: -91.813 Base-Backbone interact. energy: -0.598 local terms energy: -96.625814 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -19.052 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: 482 Temperature: 1.100000 Total energy: -199.866495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.866495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.866495 (E_RNA) where: Base-Base interactions energy: -112.336 where: short stacking energy: -73.612 Base-Backbone interact. energy: -0.554 local terms energy: -86.976488 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -15.934 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: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -145.520155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.520155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.520155 (E_RNA) where: Base-Base interactions energy: -78.865 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.318 local terms energy: -66.337041 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -140.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.263574 (E_RNA) where: Base-Base interactions energy: -64.778 where: short stacking energy: -47.272 Base-Backbone interact. energy: -1.116 local terms energy: -74.369798 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -5.462 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -129.829918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.829918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.829918 (E_RNA) where: Base-Base interactions energy: -51.640 where: short stacking energy: -51.029 Base-Backbone interact. energy: -0.197 local terms energy: -77.992745 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -121.788710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.788710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.788710 (E_RNA) where: Base-Base interactions energy: -54.835 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.967 local terms energy: -65.986528 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -5.185 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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -118.042477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.042477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.042477 (E_RNA) where: Base-Base interactions energy: -57.362 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.461 local terms energy: -60.219263 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -308.496863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.496863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.496863 (E_RNA) where: Base-Base interactions energy: -197.341 where: short stacking energy: -125.561 Base-Backbone interact. energy: -0.010 local terms energy: -111.146183 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -32.824 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -259.065582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.065582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.065582 (E_RNA) where: Base-Base interactions energy: -152.359 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.602 local terms energy: -106.103687 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -209.922218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.922218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.922218 (E_RNA) where: Base-Base interactions energy: -124.238 where: short stacking energy: -80.874 Base-Backbone interact. energy: -1.481 local terms energy: -84.203185 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -10.879 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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -240.257989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.257989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.257989 (E_RNA) where: Base-Base interactions energy: -138.149 where: short stacking energy: -94.928 Base-Backbone interact. energy: -0.086 local terms energy: -102.022393 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -22.109 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: 483 Temperature: 1.100000 Total energy: -204.946526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.946526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.946526 (E_RNA) where: Base-Base interactions energy: -115.854 where: short stacking energy: -77.537 Base-Backbone interact. energy: 0.502 local terms energy: -89.594579 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -17.963 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: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -143.826039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.826039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.826039 (E_RNA) where: Base-Base interactions energy: -68.072 where: short stacking energy: -53.224 Base-Backbone interact. energy: -1.875 local terms energy: -73.879594 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -2.931 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -140.537312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.537312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.537312 (E_RNA) where: Base-Base interactions energy: -63.421 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.639 local terms energy: -76.476829 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -131.329564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.329564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.329564 (E_RNA) where: Base-Base interactions energy: -55.311 where: short stacking energy: -49.124 Base-Backbone interact. energy: -0.143 local terms energy: -75.875752 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -6.530 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: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -126.566679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.566679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.566679 (E_RNA) where: Base-Base interactions energy: -53.558 where: short stacking energy: -53.558 Base-Backbone interact. energy: -0.230 local terms energy: -72.778827 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -8.368 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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -127.987555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.987555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.987555 (E_RNA) where: Base-Base interactions energy: -53.846 where: short stacking energy: -48.543 Base-Backbone interact. energy: -0.465 local terms energy: -73.676388 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -307.333144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.333144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.333144 (E_RNA) where: Base-Base interactions energy: -192.921 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.141 local terms energy: -114.271163 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -237.298748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.298748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.298748 (E_RNA) where: Base-Base interactions energy: -142.196 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.448 local terms energy: -94.654448 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -12.968 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: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -223.529555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.529555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.529555 (E_RNA) where: Base-Base interactions energy: -124.859 where: short stacking energy: -96.469 Base-Backbone interact. energy: -0.150 local terms energy: -98.520275 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -214.605601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.605601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.605601 (E_RNA) where: Base-Base interactions energy: -120.234 where: short stacking energy: -87.908 Base-Backbone interact. energy: -0.011 local terms energy: -94.359721 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -206.643541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.643541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.643541 (E_RNA) where: Base-Base interactions energy: -117.045 where: short stacking energy: -83.328 Base-Backbone interact. energy: -0.194 local terms energy: -89.404286 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -160.829057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.829057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.829057 (E_RNA) where: Base-Base interactions energy: -84.740 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.385 local terms energy: -75.703761 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -148.827424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.827424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.827424 (E_RNA) where: Base-Base interactions energy: -66.727 where: short stacking energy: -66.571 Base-Backbone interact. energy: -0.555 local terms energy: -81.544706 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -13.763 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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -135.580211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.580211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.580211 (E_RNA) where: Base-Base interactions energy: -67.369 where: short stacking energy: -51.016 Base-Backbone interact. energy: -0.255 local terms energy: -67.956154 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -4.030 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -130.056789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.056789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.056789 (E_RNA) where: Base-Base interactions energy: -52.101 where: short stacking energy: -52.101 Base-Backbone interact. energy: -0.422 local terms energy: -77.534141 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -106.108603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.108603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.108603 (E_RNA) where: Base-Base interactions energy: -48.340 where: short stacking energy: -37.215 Base-Backbone interact. energy: -0.303 local terms energy: -57.465666 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -308.530865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.530865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.530865 (E_RNA) where: Base-Base interactions energy: -199.111 where: short stacking energy: -126.709 Base-Backbone interact. energy: -0.000 local terms energy: -109.419902 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -29.213 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: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -237.442761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.442761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.442761 (E_RNA) where: Base-Base interactions energy: -139.061 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.045 local terms energy: -98.336489 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -258.040972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.040972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.040972 (E_RNA) where: Base-Base interactions energy: -144.567 where: short stacking energy: -113.733 Base-Backbone interact. energy: -0.408 local terms energy: -113.065688 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -30.234 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -216.019280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.019280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.019280 (E_RNA) where: Base-Base interactions energy: -123.416 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.466 local terms energy: -92.137566 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -210.139324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.139324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.139324 (E_RNA) where: Base-Base interactions energy: -125.993 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.257 local terms energy: -83.889823 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -148.303294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.303294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.303294 (E_RNA) where: Base-Base interactions energy: -68.340 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.541 local terms energy: -79.422663 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -148.195707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.195707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.195707 (E_RNA) where: Base-Base interactions energy: -62.889 where: short stacking energy: -44.821 Base-Backbone interact. energy: -0.292 local terms energy: -85.014501 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -132.244048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.244048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.244048 (E_RNA) where: Base-Base interactions energy: -55.422 where: short stacking energy: -55.052 Base-Backbone interact. energy: -0.342 local terms energy: -76.479947 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -127.786653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.786653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.786653 (E_RNA) where: Base-Base interactions energy: -71.630 where: short stacking energy: -59.138 Base-Backbone interact. energy: -0.176 local terms energy: -55.981107 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -11.001 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -119.454944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.454944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.454944 (E_RNA) where: Base-Base interactions energy: -41.147 where: short stacking energy: -39.213 Base-Backbone interact. energy: -0.261 local terms energy: -78.046997 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -10.781 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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -304.313340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.313340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.313340 (E_RNA) where: Base-Base interactions energy: -200.338 where: short stacking energy: -117.945 Base-Backbone interact. energy: 0.113 local terms energy: -104.088493 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -233.289023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.289023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.289023 (E_RNA) where: Base-Base interactions energy: -140.866 where: short stacking energy: -95.698 Base-Backbone interact. energy: -0.031 local terms energy: -92.392302 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -222.046540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.046540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.046540 (E_RNA) where: Base-Base interactions energy: -136.549 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.424 local terms energy: -85.073805 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -22.572 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -210.019814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.019814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.019814 (E_RNA) where: Base-Base interactions energy: -126.722 where: short stacking energy: -76.820 Base-Backbone interact. energy: -0.879 local terms energy: -82.418944 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -5.239 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: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -193.924802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.924802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.924802 (E_RNA) where: Base-Base interactions energy: -112.289 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.180 local terms energy: -81.456424 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -146.515194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.515194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.515194 (E_RNA) where: Base-Base interactions energy: -62.651 where: short stacking energy: -59.507 Base-Backbone interact. energy: -1.705 local terms energy: -82.159120 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -186.326430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.326430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.326430 (E_RNA) where: Base-Base interactions energy: -103.288 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.105 local terms energy: -82.933212 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -14.734 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: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -136.116815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.116815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.116815 (E_RNA) where: Base-Base interactions energy: -67.933 where: short stacking energy: -67.933 Base-Backbone interact. energy: -0.385 local terms energy: -67.798758 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -11.274 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: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -125.848827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.848827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.848827 (E_RNA) where: Base-Base interactions energy: -58.053 where: short stacking energy: -46.141 Base-Backbone interact. energy: -0.403 local terms energy: -67.393604 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -110.852452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.852452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.852452 (E_RNA) where: Base-Base interactions energy: -49.454 where: short stacking energy: -48.212 Base-Backbone interact. energy: 0.193 local terms energy: -61.591827 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -2.175 tors. eta vs tors. theta energy: -9.178 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: 487 Temperature: 0.900000 Total energy: -287.416045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.416045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.416045 (E_RNA) where: Base-Base interactions energy: -183.875 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.025 local terms energy: -103.515957 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -29.392 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: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -246.115122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.115122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.115122 (E_RNA) where: Base-Base interactions energy: -138.112 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.540 local terms energy: -107.462862 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -24.625 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: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -225.163106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.163106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.163106 (E_RNA) where: Base-Base interactions energy: -124.859 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.303 local terms energy: -100.001163 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -221.469761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.469761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.469761 (E_RNA) where: Base-Base interactions energy: -121.016 where: short stacking energy: -85.576 Base-Backbone interact. energy: 0.107 local terms energy: -100.561440 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -20.901 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: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -224.683426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.683426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.683426 (E_RNA) where: Base-Base interactions energy: -139.477 where: short stacking energy: -102.561 Base-Backbone interact. energy: -0.008 local terms energy: -85.198184 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -188.554525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.554525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.554525 (E_RNA) where: Base-Base interactions energy: -109.114 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.933 local terms energy: -78.506661 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -16.489 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: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -138.621890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.621890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.621890 (E_RNA) where: Base-Base interactions energy: -60.682 where: short stacking energy: -59.325 Base-Backbone interact. energy: -0.423 local terms energy: -77.516859 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -128.427653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.427653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.427653 (E_RNA) where: Base-Base interactions energy: -50.107 where: short stacking energy: -50.107 Base-Backbone interact. energy: -0.036 local terms energy: -78.285257 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -7.179 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -112.359611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.359611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.359611 (E_RNA) where: Base-Base interactions energy: -50.840 where: short stacking energy: -45.135 Base-Backbone interact. energy: -0.263 local terms energy: -61.256127 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -110.431456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.431456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.431456 (E_RNA) where: Base-Base interactions energy: -48.354 where: short stacking energy: -48.354 Base-Backbone interact. energy: -0.148 local terms energy: -61.929101 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 0.482 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: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -280.836815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.836815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.836815 (E_RNA) where: Base-Base interactions energy: -177.533 where: short stacking energy: -110.500 Base-Backbone interact. energy: -0.279 local terms energy: -103.024723 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -24.083 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: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -257.303342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.303342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.303342 (E_RNA) where: Base-Base interactions energy: -151.676 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.104 local terms energy: -105.523286 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -226.353974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.353974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.353974 (E_RNA) where: Base-Base interactions energy: -132.595 where: short stacking energy: -95.379 Base-Backbone interact. energy: -0.030 local terms energy: -93.728504 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -18.036 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: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -194.027981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.027981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.027981 (E_RNA) where: Base-Base interactions energy: -114.392 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.153 local terms energy: -79.483544 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -14.614 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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -176.945151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.945151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.945151 (E_RNA) where: Base-Base interactions energy: -92.357 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.084 local terms energy: -84.504373 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -6.181 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -197.095615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.095615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.095615 (E_RNA) where: Base-Base interactions energy: -107.811 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.938 local terms energy: -88.346622 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -14.418 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: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -132.651251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.651251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.651251 (E_RNA) where: Base-Base interactions energy: -59.441 where: short stacking energy: -51.109 Base-Backbone interact. energy: -0.288 local terms energy: -72.921904 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -134.952685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.952685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.952685 (E_RNA) where: Base-Base interactions energy: -69.619 where: short stacking energy: -67.340 Base-Backbone interact. energy: 0.273 local terms energy: -65.606394 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -7.215 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -127.651889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.651889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.651889 (E_RNA) where: Base-Base interactions energy: -50.072 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.584 local terms energy: -76.995983 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -12.760 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: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -114.211224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.211224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.211224 (E_RNA) where: Base-Base interactions energy: -47.506 where: short stacking energy: -47.974 Base-Backbone interact. energy: -0.399 local terms energy: -66.306961 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -285.174632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.174632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.174632 (E_RNA) where: Base-Base interactions energy: -177.450 where: short stacking energy: -111.024 Base-Backbone interact. energy: -0.140 local terms energy: -107.584923 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -24.346 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: 489 Temperature: 0.950000 Total energy: -231.011569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.011569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.011569 (E_RNA) where: Base-Base interactions energy: -133.302 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.110 local terms energy: -97.600133 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -234.912148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.912148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.912148 (E_RNA) where: Base-Base interactions energy: -140.206 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.115 local terms energy: -94.590961 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -206.175364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.175364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.175364 (E_RNA) where: Base-Base interactions energy: -122.236 where: short stacking energy: -90.306 Base-Backbone interact. energy: 1.471 local terms energy: -85.410513 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -196.190397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.190397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.190397 (E_RNA) where: Base-Base interactions energy: -107.449 where: short stacking energy: -74.448 Base-Backbone interact. energy: -1.849 local terms energy: -86.893070 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -204.293889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.293889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.293889 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.370 local terms energy: -91.584821 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -138.792643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.792643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.792643 (E_RNA) where: Base-Base interactions energy: -61.313 where: short stacking energy: -63.035 Base-Backbone interact. energy: -0.453 local terms energy: -77.026681 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -12.253 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: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -129.162038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.162038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.162038 (E_RNA) where: Base-Base interactions energy: -46.453 where: short stacking energy: -40.559 Base-Backbone interact. energy: -0.065 local terms energy: -82.643777 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -133.000698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.000698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.000698 (E_RNA) where: Base-Base interactions energy: -77.926 where: short stacking energy: -51.691 Base-Backbone interact. energy: 0.754 local terms energy: -55.829029 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -134.756148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.756148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.756148 (E_RNA) where: Base-Base interactions energy: -54.816 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.057 local terms energy: -79.882845 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -285.229960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.229960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.229960 (E_RNA) where: Base-Base interactions energy: -175.963 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.061 local terms energy: -109.205316 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -25.415 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -232.290384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.290384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.290384 (E_RNA) where: Base-Base interactions energy: -131.987 where: short stacking energy: -100.359 Base-Backbone interact. energy: -1.399 local terms energy: -98.903550 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -13.531 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: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -240.993026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.993026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.993026 (E_RNA) where: Base-Base interactions energy: -144.870 where: short stacking energy: -114.760 Base-Backbone interact. energy: -0.070 local terms energy: -96.053130 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -26.645 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -202.826319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.826319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.826319 (E_RNA) where: Base-Base interactions energy: -108.464 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.194 local terms energy: -94.168118 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -205.068421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.068421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.068421 (E_RNA) where: Base-Base interactions energy: -117.574 where: short stacking energy: -78.801 Base-Backbone interact. energy: -0.167 local terms energy: -87.327167 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -202.506333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.506333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.506333 (E_RNA) where: Base-Base interactions energy: -115.986 where: short stacking energy: -82.620 Base-Backbone interact. energy: -0.080 local terms energy: -86.439457 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -20.260 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: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -159.968213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.968213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.968213 (E_RNA) where: Base-Base interactions energy: -83.472 where: short stacking energy: -83.472 Base-Backbone interact. energy: -0.172 local terms energy: -76.324415 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -16.113 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: 490 Temperature: 1.250000 Total energy: -180.451458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.451458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.451458 (E_RNA) where: Base-Base interactions energy: -98.126 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.108 local terms energy: -82.218130 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -15.937 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: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -151.565531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.565531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.565531 (E_RNA) where: Base-Base interactions energy: -75.041 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.574 local terms energy: -75.949985 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -112.410478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410478 (E_RNA) where: Base-Base interactions energy: -61.537 where: short stacking energy: -46.809 Base-Backbone interact. energy: -1.025 local terms energy: -49.848295 where: bonds (distance) C4'-P energy: -1.035 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -12.042 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: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -285.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.665718 (E_RNA) where: Base-Base interactions energy: -174.251 where: short stacking energy: -101.787 Base-Backbone interact. energy: -0.345 local terms energy: -111.070130 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -25.702 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: 491 Temperature: 0.950000 Total energy: -229.702890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.702890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.702890 (E_RNA) where: Base-Base interactions energy: -127.880 where: short stacking energy: -89.294 Base-Backbone interact. energy: 0.306 local terms energy: -102.128319 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -221.858269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.858269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.858269 (E_RNA) where: Base-Base interactions energy: -126.085 where: short stacking energy: -95.762 Base-Backbone interact. energy: -1.133 local terms energy: -94.640125 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -236.314710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.314710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.314710 (E_RNA) where: Base-Base interactions energy: -140.609 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.629 local terms energy: -95.076695 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -207.336243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.336243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.336243 (E_RNA) where: Base-Base interactions energy: -116.384 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.620 local terms energy: -90.332055 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -203.035963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.035963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.035963 (E_RNA) where: Base-Base interactions energy: -119.236 where: short stacking energy: -84.345 Base-Backbone interact. energy: 1.066 local terms energy: -84.866014 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -135.118432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.118432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.118432 (E_RNA) where: Base-Base interactions energy: -52.292 where: short stacking energy: -52.292 Base-Backbone interact. energy: -0.839 local terms energy: -81.987734 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -125.536388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.536388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.536388 (E_RNA) where: Base-Base interactions energy: -54.349 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.022 local terms energy: -71.165277 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -12.882 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: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -130.296458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.296458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.296458 (E_RNA) where: Base-Base interactions energy: -56.215 where: short stacking energy: -50.461 Base-Backbone interact. energy: -0.259 local terms energy: -73.821815 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -108.971219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.971219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.971219 (E_RNA) where: Base-Base interactions energy: -32.704 where: short stacking energy: -28.473 Base-Backbone interact. energy: -0.760 local terms energy: -75.506676 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -14.052 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: 492 Temperature: 0.900000 Total energy: -298.469150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.469150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.469150 (E_RNA) where: Base-Base interactions energy: -191.249 where: short stacking energy: -117.937 Base-Backbone interact. energy: -0.092 local terms energy: -107.127891 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -30.890 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -232.564860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.564860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.564860 (E_RNA) where: Base-Base interactions energy: -136.714 where: short stacking energy: -98.594 Base-Backbone interact. energy: -0.039 local terms energy: -95.811709 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -231.825430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.825430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.825430 (E_RNA) where: Base-Base interactions energy: -139.685 where: short stacking energy: -94.862 Base-Backbone interact. energy: -1.224 local terms energy: -90.916848 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -224.554596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.554596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.554596 (E_RNA) where: Base-Base interactions energy: -128.535 where: short stacking energy: -90.314 Base-Backbone interact. energy: -2.150 local terms energy: -93.869275 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -195.764335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.764335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.764335 (E_RNA) where: Base-Base interactions energy: -113.162 where: short stacking energy: -73.356 Base-Backbone interact. energy: 1.834 local terms energy: -84.435397 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -7.779 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: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -199.394572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.394572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.394572 (E_RNA) where: Base-Base interactions energy: -106.122 where: short stacking energy: -73.123 Base-Backbone interact. energy: -0.027 local terms energy: -93.245344 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -134.825723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.825723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.825723 (E_RNA) where: Base-Base interactions energy: -55.212 where: short stacking energy: -48.606 Base-Backbone interact. energy: 1.088 local terms energy: -80.701063 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -120.631716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.631716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.631716 (E_RNA) where: Base-Base interactions energy: -58.309 where: short stacking energy: -52.781 Base-Backbone interact. energy: 0.481 local terms energy: -62.803857 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -7.154 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: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -121.073534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.073534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.073534 (E_RNA) where: Base-Base interactions energy: -59.638 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.223 local terms energy: -61.212978 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -6.665 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: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -122.494734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.494734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.494734 (E_RNA) where: Base-Base interactions energy: -51.768 where: short stacking energy: -51.768 Base-Backbone interact. energy: -0.561 local terms energy: -70.166002 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -303.184876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.184876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.184876 (E_RNA) where: Base-Base interactions energy: -190.314 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.013 local terms energy: -112.858152 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -250.106868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.106868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.106868 (E_RNA) where: Base-Base interactions energy: -150.934 where: short stacking energy: -101.147 Base-Backbone interact. energy: -0.321 local terms energy: -98.851603 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -22.377 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -221.912441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.912441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.912441 (E_RNA) where: Base-Base interactions energy: -133.280 where: short stacking energy: -86.158 Base-Backbone interact. energy: -1.001 local terms energy: -87.631959 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -15.495 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -227.348991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.348991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.348991 (E_RNA) where: Base-Base interactions energy: -136.186 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.071 local terms energy: -91.092060 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -205.025406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.025406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.025406 (E_RNA) where: Base-Base interactions energy: -113.609 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.987 local terms energy: -90.429957 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -185.112665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.112665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.112665 (E_RNA) where: Base-Base interactions energy: -111.850 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.356 local terms energy: -72.905926 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -21.908 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: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -147.783452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.783452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.783452 (E_RNA) where: Base-Base interactions energy: -86.392 where: short stacking energy: -80.394 Base-Backbone interact. energy: -0.014 local terms energy: -61.376545 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -7.413 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -149.491676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.491676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.491676 (E_RNA) where: Base-Base interactions energy: -73.852 where: short stacking energy: -56.182 Base-Backbone interact. energy: -0.074 local terms energy: -75.565421 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -115.771840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.771840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.771840 (E_RNA) where: Base-Base interactions energy: -48.586 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.332 local terms energy: -66.853938 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -125.004667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.004667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.004667 (E_RNA) where: Base-Base interactions energy: -56.575 where: short stacking energy: -54.369 Base-Backbone interact. energy: -1.064 local terms energy: -67.365263 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -295.236771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.236771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.236771 (E_RNA) where: Base-Base interactions energy: -178.322 where: short stacking energy: -105.313 Base-Backbone interact. energy: -0.043 local terms energy: -116.872621 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -29.834 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: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -250.823160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.823160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.823160 (E_RNA) where: Base-Base interactions energy: -155.671 where: short stacking energy: -95.109 Base-Backbone interact. energy: -0.740 local terms energy: -94.411618 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -243.289284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.289284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.289284 (E_RNA) where: Base-Base interactions energy: -146.905 where: short stacking energy: -96.750 Base-Backbone interact. energy: -0.168 local terms energy: -96.216177 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -220.862165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.862165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.862165 (E_RNA) where: Base-Base interactions energy: -129.057 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.341 local terms energy: -91.464046 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -15.670 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -206.342008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.342008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.342008 (E_RNA) where: Base-Base interactions energy: -119.929 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.688 local terms energy: -85.725656 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -198.898855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.898855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.898855 (E_RNA) where: Base-Base interactions energy: -114.456 where: short stacking energy: -81.107 Base-Backbone interact. energy: -0.386 local terms energy: -84.057265 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -133.972542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.972542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.972542 (E_RNA) where: Base-Base interactions energy: -59.173 where: short stacking energy: -58.193 Base-Backbone interact. energy: -1.573 local terms energy: -73.227125 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -128.855044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.855044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.855044 (E_RNA) where: Base-Base interactions energy: -50.647 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.573 local terms energy: -77.635257 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -136.127853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.127853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.127853 (E_RNA) where: Base-Base interactions energy: -66.781 where: short stacking energy: -57.821 Base-Backbone interact. energy: -0.369 local terms energy: -68.977543 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -114.635779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.635779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.635779 (E_RNA) where: Base-Base interactions energy: -51.102 where: short stacking energy: -42.408 Base-Backbone interact. energy: 0.978 local terms energy: -64.511748 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -0.483 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: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -297.323549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.323549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.323549 (E_RNA) where: Base-Base interactions energy: -185.998 where: short stacking energy: -103.659 Base-Backbone interact. energy: -0.043 local terms energy: -111.282601 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -249.088856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.088856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.088856 (E_RNA) where: Base-Base interactions energy: -152.270 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.410 local terms energy: -96.409446 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -235.222831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.222831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.222831 (E_RNA) where: Base-Base interactions energy: -137.732 where: short stacking energy: -97.894 Base-Backbone interact. energy: -0.282 local terms energy: -97.209090 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -21.249 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -204.382516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.382516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.382516 (E_RNA) where: Base-Base interactions energy: -115.736 where: short stacking energy: -82.833 Base-Backbone interact. energy: 0.636 local terms energy: -89.282686 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -196.856583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.856583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.856583 (E_RNA) where: Base-Base interactions energy: -110.592 where: short stacking energy: -83.146 Base-Backbone interact. energy: 0.187 local terms energy: -86.451512 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -194.069060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.069060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.069060 (E_RNA) where: Base-Base interactions energy: -107.878 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.113 local terms energy: -86.078129 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -15.552 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: 495 Temperature: 1.200000 Total energy: -145.451026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.451026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.451026 (E_RNA) where: Base-Base interactions energy: -68.757 where: short stacking energy: -55.570 Base-Backbone interact. energy: -1.015 local terms energy: -75.679178 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -131.982821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.982821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.982821 (E_RNA) where: Base-Base interactions energy: -59.111 where: short stacking energy: -50.905 Base-Backbone interact. energy: -0.326 local terms energy: -72.545334 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -114.763307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.763307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.763307 (E_RNA) where: Base-Base interactions energy: -54.966 where: short stacking energy: -49.449 Base-Backbone interact. energy: -0.275 local terms energy: -59.522253 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -110.289847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.289847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.289847 (E_RNA) where: Base-Base interactions energy: -40.890 where: short stacking energy: -39.237 Base-Backbone interact. energy: -0.321 local terms energy: -69.078848 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -10.953 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -13.905 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: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -306.669860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.669860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.669860 (E_RNA) where: Base-Base interactions energy: -198.319 where: short stacking energy: -112.422 Base-Backbone interact. energy: 0.492 local terms energy: -108.843528 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -28.578 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -238.015449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.015449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.015449 (E_RNA) where: Base-Base interactions energy: -144.890 where: short stacking energy: -98.128 Base-Backbone interact. energy: 1.682 local terms energy: -94.807615 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -221.080078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.080078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.080078 (E_RNA) where: Base-Base interactions energy: -129.585 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.192 local terms energy: -91.303966 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -220.606776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.606776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.606776 (E_RNA) where: Base-Base interactions energy: -127.568 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.192 local terms energy: -92.847346 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -197.438725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.438725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.438725 (E_RNA) where: Base-Base interactions energy: -116.905 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.678 local terms energy: -79.855539 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -16.358 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: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -180.945472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.945472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.945472 (E_RNA) where: Base-Base interactions energy: -103.561 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.252 local terms energy: -77.132311 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -10.812 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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -140.727664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.727664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.727664 (E_RNA) where: Base-Base interactions energy: -63.312 where: short stacking energy: -59.080 Base-Backbone interact. energy: -0.126 local terms energy: -77.289964 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -145.303477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.303477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.303477 (E_RNA) where: Base-Base interactions energy: -62.002 where: short stacking energy: -52.864 Base-Backbone interact. energy: -0.841 local terms energy: -82.461137 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -12.851 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: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -139.072394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.072394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.072394 (E_RNA) where: Base-Base interactions energy: -70.056 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.847 local terms energy: -68.169580 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -118.505208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.505208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.505208 (E_RNA) where: Base-Base interactions energy: -60.486 where: short stacking energy: -54.049 Base-Backbone interact. energy: -0.165 local terms energy: -57.854330 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -283.481773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.481773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.481773 (E_RNA) where: Base-Base interactions energy: -177.773 where: short stacking energy: -97.123 Base-Backbone interact. energy: -1.322 local terms energy: -104.386755 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -22.394 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -238.712138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.712138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.712138 (E_RNA) where: Base-Base interactions energy: -139.915 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.168 local terms energy: -98.629534 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -224.824234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.824234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.824234 (E_RNA) where: Base-Base interactions energy: -123.583 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.252 local terms energy: -100.988924 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -227.090754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.090754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.090754 (E_RNA) where: Base-Base interactions energy: -126.810 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.004 local terms energy: -100.277025 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -215.544462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.544462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.544462 (E_RNA) where: Base-Base interactions energy: -121.733 where: short stacking energy: -84.117 Base-Backbone interact. energy: 0.923 local terms energy: -94.734408 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -17.928 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: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -202.454916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.454916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.454916 (E_RNA) where: Base-Base interactions energy: -116.522 where: short stacking energy: -84.698 Base-Backbone interact. energy: -0.019 local terms energy: -85.914236 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -138.789991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.789991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.789991 (E_RNA) where: Base-Base interactions energy: -69.059 where: short stacking energy: -58.535 Base-Backbone interact. energy: 1.659 local terms energy: -71.390458 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -134.340329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.340329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.340329 (E_RNA) where: Base-Base interactions energy: -54.132 where: short stacking energy: -54.132 Base-Backbone interact. energy: -0.045 local terms energy: -80.163040 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -123.394897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.394897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.394897 (E_RNA) where: Base-Base interactions energy: -56.089 where: short stacking energy: -48.050 Base-Backbone interact. energy: -0.162 local terms energy: -67.144361 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -117.275387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.275387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.275387 (E_RNA) where: Base-Base interactions energy: -52.721 where: short stacking energy: -44.252 Base-Backbone interact. energy: -0.563 local terms energy: -63.990900 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -13.058 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: 498 Temperature: 0.900000 Total energy: -295.034254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.034254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.034254 (E_RNA) where: Base-Base interactions energy: -178.193 where: short stacking energy: -105.452 Base-Backbone interact. energy: -0.702 local terms energy: -116.138994 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -244.914976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.914976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.914976 (E_RNA) where: Base-Base interactions energy: -147.587 where: short stacking energy: -105.876 Base-Backbone interact. energy: -0.025 local terms energy: -97.303195 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -21.279 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -238.022691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.022691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.022691 (E_RNA) where: Base-Base interactions energy: -135.101 where: short stacking energy: -104.727 Base-Backbone interact. energy: 0.024 local terms energy: -102.945627 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -200.369571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.369571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.369571 (E_RNA) where: Base-Base interactions energy: -122.591 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.314 local terms energy: -77.464755 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -17.031 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: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -210.593217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.593217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.593217 (E_RNA) where: Base-Base interactions energy: -127.449 where: short stacking energy: -89.897 Base-Backbone interact. energy: -0.090 local terms energy: -83.054509 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -187.209850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.209850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.209850 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -68.002 Base-Backbone interact. energy: -0.046 local terms energy: -87.502368 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -16.870 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: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -135.811659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.811659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.811659 (E_RNA) where: Base-Base interactions energy: -67.156 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.448 local terms energy: -68.206898 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -9.897 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: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -141.477077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.477077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.477077 (E_RNA) where: Base-Base interactions energy: -71.751 where: short stacking energy: -55.376 Base-Backbone interact. energy: -0.328 local terms energy: -69.397793 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -117.238374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.238374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.238374 (E_RNA) where: Base-Base interactions energy: -49.450 where: short stacking energy: -45.314 Base-Backbone interact. energy: -1.125 local terms energy: -66.663498 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -114.248346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.248346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.248346 (E_RNA) where: Base-Base interactions energy: -49.367 where: short stacking energy: -49.367 Base-Backbone interact. energy: -0.260 local terms energy: -64.621132 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -290.538791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.538791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.538791 (E_RNA) where: Base-Base interactions energy: -182.510 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.004 local terms energy: -108.025281 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -28.704 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: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -254.642629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.642629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.642629 (E_RNA) where: Base-Base interactions energy: -153.573 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.989 local terms energy: -100.080634 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -234.695384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.695384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.695384 (E_RNA) where: Base-Base interactions energy: -138.838 where: short stacking energy: -103.194 Base-Backbone interact. energy: -0.119 local terms energy: -95.738096 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -227.916072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.916072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.916072 (E_RNA) where: Base-Base interactions energy: -125.937 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.293 local terms energy: -101.686330 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -24.176 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: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -203.931032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.931032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.931032 (E_RNA) where: Base-Base interactions energy: -120.205 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.302 local terms energy: -83.424194 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -18.339 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -215.583482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.583482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.583482 (E_RNA) where: Base-Base interactions energy: -125.358 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.313 local terms energy: -89.912660 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -153.186178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.186178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.186178 (E_RNA) where: Base-Base interactions energy: -66.206 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.131 local terms energy: -86.848852 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -131.946138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.946138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.946138 (E_RNA) where: Base-Base interactions energy: -62.245 where: short stacking energy: -58.975 Base-Backbone interact. energy: 0.229 local terms energy: -69.930165 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -8.167 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: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -139.480211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.480211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.480211 (E_RNA) where: Base-Base interactions energy: -74.027 where: short stacking energy: -55.595 Base-Backbone interact. energy: 0.033 local terms energy: -65.485911 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -113.570676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.570676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.570676 (E_RNA) where: Base-Base interactions energy: -48.282 where: short stacking energy: -48.282 Base-Backbone interact. energy: -0.575 local terms energy: -64.713661 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -1.866 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: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -296.634540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.634540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.634540 (E_RNA) where: Base-Base interactions energy: -192.503 where: short stacking energy: -113.652 Base-Backbone interact. energy: -0.138 local terms energy: -103.993482 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -15.500 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: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -255.109923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.109923 (E_RNA) where: Base-Base interactions energy: -161.624 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.301 local terms energy: -93.184925 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -20.401 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: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -253.870633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.870633 (E_RNA) where: Base-Base interactions energy: -158.177 where: short stacking energy: -99.406 Base-Backbone interact. energy: -1.006 local terms energy: -94.687844 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -27.334 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: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -249.139749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.139749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.139749 (E_RNA) where: Base-Base interactions energy: -150.848 where: short stacking energy: -94.599 Base-Backbone interact. energy: -0.057 local terms energy: -98.234543 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -23.261 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: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -198.624437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.624437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.624437 (E_RNA) where: Base-Base interactions energy: -114.118 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.096 local terms energy: -84.410439 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -11.725 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: 500 Temperature: 1.150000 Total energy: -214.564417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.564417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564417 (E_RNA) where: Base-Base interactions energy: -120.184 where: short stacking energy: -96.109 Base-Backbone interact. energy: -0.034 local terms energy: -94.346036 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -136.770418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.770418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.770418 (E_RNA) where: Base-Base interactions energy: -59.648 where: short stacking energy: -54.533 Base-Backbone interact. energy: -0.562 local terms energy: -76.560315 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.181 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: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -133.717090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.717090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.717090 (E_RNA) where: Base-Base interactions energy: -67.544 where: short stacking energy: -53.221 Base-Backbone interact. energy: -0.563 local terms energy: -65.609893 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -9.981 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: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -124.508178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.508178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.508178 (E_RNA) where: Base-Base interactions energy: -49.845 where: short stacking energy: -43.951 Base-Backbone interact. energy: -0.178 local terms energy: -74.485065 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -7.458 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: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -112.338549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.338549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.338549 (E_RNA) where: Base-Base interactions energy: -48.573 where: short stacking energy: -44.920 Base-Backbone interact. energy: -0.250 local terms energy: -63.516126 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -4.797 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: 501 Temperature: 0.900000 Total energy: -301.842880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.842880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.842880 (E_RNA) where: Base-Base interactions energy: -196.071 where: short stacking energy: -109.469 Base-Backbone interact. energy: -0.571 local terms energy: -105.201803 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -243.411906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.411906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.411906 (E_RNA) where: Base-Base interactions energy: -141.995 where: short stacking energy: -99.178 Base-Backbone interact. energy: 0.541 local terms energy: -101.958344 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -23.283 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: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -235.324113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.324113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.324113 (E_RNA) where: Base-Base interactions energy: -138.045 where: short stacking energy: -92.818 Base-Backbone interact. energy: -0.210 local terms energy: -97.068741 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -11.026 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: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -232.611274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.611274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.611274 (E_RNA) where: Base-Base interactions energy: -138.451 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.151 local terms energy: -94.009002 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -19.554 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: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -187.300299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.300299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.300299 (E_RNA) where: Base-Base interactions energy: -103.085 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.131 local terms energy: -84.084357 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -184.663064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.663064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.663064 (E_RNA) where: Base-Base interactions energy: -103.571 where: short stacking energy: -69.705 Base-Backbone interact. energy: -1.249 local terms energy: -79.843168 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -143.375967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.375967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.375967 (E_RNA) where: Base-Base interactions energy: -63.066 where: short stacking energy: -47.576 Base-Backbone interact. energy: -0.225 local terms energy: -80.084488 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -150.462835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.462835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.462835 (E_RNA) where: Base-Base interactions energy: -73.054 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.105 local terms energy: -77.303524 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -10.559 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: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -130.239924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.239924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.239924 (E_RNA) where: Base-Base interactions energy: -55.896 where: short stacking energy: -53.711 Base-Backbone interact. energy: -0.252 local terms energy: -74.091225 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -11.149 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: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -112.853225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.853225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.853225 (E_RNA) where: Base-Base interactions energy: -46.666 where: short stacking energy: -46.158 Base-Backbone interact. energy: -0.214 local terms energy: -65.973950 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -3.467 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 24417098 moves confirmed later: 28104269 all moves confirmed: 52521367 percent of confirmed moves: 6.565171 current total energy: -284.400779 recalc. total energy: -284.400779 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 27399548 moves confirmed later: 32022554 all moves confirmed: 59422102 percent of confirmed moves: 7.427763 current total energy: -183.532085 recalc. total energy: -183.532085 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 29507787 moves confirmed later: 34858126 all moves confirmed: 64365913 percent of confirmed moves: 8.045739 current total energy: -173.365686 recalc. total energy: -173.365686 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 26160321 moves confirmed later: 30306481 all moves confirmed: 56466802 percent of confirmed moves: 7.058350 current total energy: -205.010811 recalc. total energy: -205.010811 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 29434965 moves confirmed later: 34802133 all moves confirmed: 64237098 percent of confirmed moves: 8.029637 current total energy: -130.232569 recalc. total energy: -130.232569 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 21914829 moves confirmed later: 24681380 all moves confirmed: 46596209 percent of confirmed moves: 5.824526 current total energy: -151.091626 recalc. total energy: -151.091626 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25405577 moves confirmed later: 29522382 all moves confirmed: 54927959 percent of confirmed moves: 6.865995 current total energy: -101.359543 recalc. total energy: -101.359543 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 28105431 moves confirmed later: 33005369 all moves confirmed: 61110800 percent of confirmed moves: 7.638850 current total energy: -67.884846 recalc. total energy: -67.884846 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 27715437 moves confirmed later: 32442587 all moves confirmed: 60158024 percent of confirmed moves: 7.519753 current total energy: -77.272065 recalc. total energy: -77.272065 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 30356985 moves confirmed later: 36037765 all moves confirmed: 66394750 percent of confirmed moves: 8.299344 current total energy: -71.644738 recalc. total energy: -71.644738 out arg RESULTS//1/EBNA1_rna_g-quadrupl-c5f5eb15_01 Time of doing 8000000 iterations: 2880.341 seconds